{
  "meta": {
    "title": "Energetics",
    "subtitle": "The molecules that store a forest's energy",
    "paper": "Falk, Swetnam & McKenzie \u2014 Ecosystems as energy fields (2026)",
    "wholeTreeHHV": 20.25,
    "gaugeMax": 46.0,
    "categories": [
      "Sugar monomers",
      "Intermediates",
      "Cellulose",
      "Hemicellulose",
      "Lignin",
      "Combustion",
      "Fats",
      "Extractives",
      "Fossil carbon"
    ],
    "count": 46,
    "site": "https://tyson-swetnam.github.io/energetics-pymol/",
    "repo": "https://github.com/tyson-swetnam/energetics-pymol",
    "mesaProject": "/iplant/home/tswetnam/energetics-pymol",
    "ontology": {
      "matchLevels": {
        "exact": "same full InChIKey as the ChEBI entity",
        "stereo_unspecified": "same constitution (InChIKey block 1); stereo differs or is undefined",
        "close": "near-identical entity (e.g. anomer/ionization/tautomer variant)",
        "broader": "ChEBI parent class; no entity exists for this exact model",
        "none": "no suitable ChEBI entity"
      },
      "project": [
        {
          "curie": "NCBITaxon:55062",
          "label": "Pinus ponderosa",
          "relation": "source organism (study system)",
          "iri": "http://purl.obolibrary.org/obo/NCBITaxon_55062"
        },
        {
          "curie": "ENVO:01000211",
          "label": "temperate coniferous forest biome",
          "relation": "biome",
          "iri": "http://purl.obolibrary.org/obo/ENVO_01000211"
        },
        {
          "curie": "ENVO:01001243",
          "label": "forest ecosystem",
          "relation": "ecosystem whose bond energy is estimated",
          "iri": "http://purl.obolibrary.org/obo/ENVO_01001243"
        },
        {
          "curie": "PO:0005848",
          "label": "secondary xylem",
          "relation": "plant tissue (wood) holding the polymers",
          "iri": "http://purl.obolibrary.org/obo/PO_0005848"
        },
        {
          "curie": "ENVO:00002040",
          "label": "wood",
          "relation": "environmental material",
          "iri": "http://purl.obolibrary.org/obo/ENVO_00002040"
        },
        {
          "curie": "ENVO:01000155",
          "label": "organic material",
          "relation": "biomass (closest OBO class)",
          "iri": "http://purl.obolibrary.org/obo/ENVO_01000155"
        },
        {
          "curie": "GO:0015979",
          "label": "photosynthesis",
          "relation": "process that captures the stored energy",
          "iri": "http://purl.obolibrary.org/obo/GO_0015979"
        }
      ],
      "categories": {
        "Sugar monomers": [
          {
            "curie": "CHEBI:35381",
            "label": "monosaccharide",
            "relation": "chemical class",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_35381"
          },
          {
            "curie": "GO:0046364",
            "label": "monosaccharide biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0046364"
          }
        ],
        "Cellulose": [
          {
            "curie": "CHEBI:18246",
            "label": "(1->4)-beta-D-glucan",
            "relation": "cellulose; models are oligomers of it",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_18246"
          },
          {
            "curie": "GO:0030244",
            "label": "cellulose biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0030244"
          },
          {
            "curie": "GO:0052324",
            "label": "plant-type cell wall cellulose biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0052324"
          }
        ],
        "Hemicellulose": [
          {
            "curie": "CHEBI:61266",
            "label": "hemicellulose",
            "relation": "defined representative fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61266"
          },
          {
            "curie": "GO:0070592",
            "label": "cell wall polysaccharide biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0070592"
          }
        ],
        "Lignin": [
          {
            "curie": "CHEBI:6457",
            "label": "lignin",
            "relation": "monomer precursor or linkage model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_6457"
          },
          {
            "curie": "GO:0009809",
            "label": "lignin biosynthetic process",
            "relation": "produced by / participant in",
            "iri": "http://purl.obolibrary.org/obo/GO_0009809"
          }
        ],
        "Combustion": [
          {
            "curie": "ENVO:01000839",
            "label": "combustion process",
            "relation": "reactant or product",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01000839"
          },
          {
            "curie": "ENVO:01000791",
            "label": "forest fire",
            "relation": "reactant or product",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01000791"
          },
          {
            "curie": "GO:0009060",
            "label": "aerobic respiration",
            "relation": "same reactants/products",
            "iri": "http://purl.obolibrary.org/obo/GO_0009060"
          }
        ],
        "Fats": [
          {
            "curie": "CHEBI:18059",
            "label": "lipid",
            "relation": "chemical class",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_18059"
          },
          {
            "curie": "GO:0006633",
            "label": "fatty acid biosynthetic process",
            "relation": "acyl chains produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0006633"
          }
        ],
        "Extractives": [
          {
            "curie": "CHEBI:24913",
            "label": "isoprenoid",
            "relation": "chemical class",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_24913"
          },
          {
            "curie": "GO:0016114",
            "label": "terpenoid biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0016114"
          }
        ],
        "Fossil carbon": [],
        "Intermediates": []
      }
    }
  },
  "molecules": [
    {
      "id": "bdglc",
      "name": "beta-D-glucopyranose",
      "resname": "BGC",
      "category": "Sugar monomers",
      "formula": "C6H12O6",
      "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",
      "inchikey": "WQZGKKKJIJFFOK-VFUOTHLCSA-N",
      "note": "Cellulose building block & primary photosynthate (PubChem CID 64689).",
      "size": "na",
      "showH": false,
      "hhv": 15.6,
      "hhvKind": "fuel",
      "pdb": "pdb/bdglc.pdb",
      "img": "img/bdglc.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:15903",
          "label": "beta-D-glucose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_15903"
        },
        "represents": [
          {
            "curie": "CHEBI:18246",
            "label": "(1->4)-beta-D-glucan",
            "relation": "is the repeat unit (monomer) of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_18246"
          },
          {
            "curie": "CHEBI:17634",
            "label": "D-glucose",
            "relation": "is the beta-pyranose anomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17634"
          },
          {
            "curie": "CHEBI:4167",
            "label": "D-glucopyranose",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_4167"
          }
        ]
      }
    },
    {
      "id": "glc_open",
      "name": "D-glucose (open-chain, Fischer aldehyde)",
      "resname": "GLC",
      "category": "Sugar monomers",
      "formula": "C6H12O6",
      "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O",
      "inchikey": "GZCGUPFRVQAUEE-SLPGGIOYSA-N",
      "note": "Acyclic aldohexose: the photosynthesis product before ring closure (ChEBI aldehydo-D-glucose).",
      "size": "na",
      "showH": false,
      "hhv": 15.6,
      "hhvKind": "fuel",
      "pdb": "pdb/glc_open.pdb",
      "img": "img/glc_open.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:42758",
          "label": "aldehydo-D-glucose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_42758"
        },
        "represents": [
          {
            "curie": "CHEBI:17634",
            "label": "D-glucose",
            "relation": "is an open-chain tautomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17634"
          },
          {
            "curie": "CHEBI:33917",
            "label": "aldohexose",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_33917"
          }
        ]
      }
    },
    {
      "id": "bdman",
      "name": "beta-D-mannopyranose",
      "resname": "MAN",
      "category": "Sugar monomers",
      "formula": "C6H12O6",
      "smiles": "OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",
      "inchikey": "WQZGKKKJIJFFOK-RWOPYEJCSA-N",
      "note": "Principal backbone sugar of softwood galactoglucomannan (C2 epimer of glucose).",
      "size": "na",
      "showH": false,
      "hhv": 15.5,
      "hhvKind": "fuel",
      "pdb": "pdb/bdman.pdb",
      "img": "img/bdman.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28563",
          "label": "beta-D-mannose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28563"
        },
        "represents": [
          {
            "curie": "CHEBI:24144",
            "label": "galactoglucomannan",
            "relation": "is the principal backbone monomer unit of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_24144"
          },
          {
            "curie": "CHEBI:17020",
            "label": "glucomannan",
            "relation": "is a monomer unit of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17020"
          },
          {
            "curie": "CHEBI:61266",
            "label": "hemicellulose",
            "relation": "is a constituent sugar of softwood",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61266"
          }
        ]
      }
    },
    {
      "id": "bdgal",
      "name": "beta-D-galactopyranose",
      "resname": "GAL",
      "category": "Sugar monomers",
      "formula": "C6H12O6",
      "smiles": "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",
      "inchikey": "WQZGKKKJIJFFOK-FPRJBGLDSA-N",
      "note": "Galactoglucomannan side-branch sugar (C4 epimer of glucose).",
      "size": "na",
      "showH": false,
      "hhv": 15.5,
      "hhvKind": "fuel",
      "pdb": "pdb/bdgal.pdb",
      "img": "img/bdgal.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:27667",
          "label": "beta-D-galactose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_27667"
        },
        "represents": [
          {
            "curie": "CHEBI:24144",
            "label": "galactoglucomannan",
            "relation": "is a monomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_24144"
          },
          {
            "curie": "CHEBI:61266",
            "label": "hemicellulose",
            "relation": "is a constituent sugar of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61266"
          }
        ]
      }
    },
    {
      "id": "bdxyl",
      "name": "beta-D-xylopyranose",
      "resname": "XYS",
      "category": "Sugar monomers",
      "formula": "C5H10O5",
      "smiles": "C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O",
      "inchikey": "SRBFZHDQGSBBOR-KKQCNMDGSA-N",
      "note": "Pentose backbone of softwood arabinoglucuronoxylan (no C6 CH2OH).",
      "size": "na",
      "showH": false,
      "hhv": 15.0,
      "hhvKind": "fuel",
      "pdb": "pdb/bdxyl.pdb",
      "img": "img/bdxyl.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28161",
          "label": "beta-D-xylose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28161"
        },
        "represents": [
          {
            "curie": "CHEBI:37166",
            "label": "xylan",
            "relation": "is the monomer unit of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_37166"
          },
          {
            "curie": "CHEBI:60938",
            "label": "glucuronoxylan",
            "relation": "is the backbone monomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_60938"
          },
          {
            "curie": "CHEBI:61266",
            "label": "hemicellulose",
            "relation": "is a constituent monomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61266"
          }
        ]
      }
    },
    {
      "id": "alaraf",
      "name": "alpha-L-arabinofuranose",
      "resname": "ARA",
      "category": "Sugar monomers",
      "formula": "C5H10O5",
      "smiles": "C([C@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O",
      "inchikey": "HMFHBZSHGGEWLO-QMKXCQHVSA-N",
      "note": "Furanose (5-membered) side branch of arabinoglucuronoxylan (PubChem CID 7044039).",
      "size": "na",
      "showH": false,
      "hhv": 15.0,
      "hhvKind": "fuel",
      "pdb": "pdb/alaraf.pdb",
      "img": "img/alaraf.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28772",
          "label": "alpha-L-arabinofuranose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28772"
        },
        "represents": [
          {
            "curie": "CHEBI:24300",
            "label": "glucuronoarabinoxylans",
            "relation": "is a side-branch residue of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_24300"
          },
          {
            "curie": "CHEBI:22603",
            "label": "arabinoxylans",
            "relation": "is a side-branch residue of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_22603"
          },
          {
            "curie": "CHEBI:61266",
            "label": "hemicellulose",
            "relation": "is a monomer constituent of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61266"
          },
          {
            "curie": "CHEBI:30849",
            "label": "L-arabinose",
            "relation": "is the alpha-furanose ring form of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_30849"
          }
        ]
      }
    },
    {
      "id": "meglca",
      "name": "4-O-methyl-alpha-D-glucuronic acid",
      "resname": "MGA",
      "category": "Sugar monomers",
      "formula": "C7H12O7",
      "smiles": "CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O",
      "inchikey": "WGLLPAPKWFDHHV-NRGGUMNKSA-N",
      "note": "Acidic side branch of softwood xylan; C6 oxidized to COOH, O4 methylated (PubChem CID 445994).",
      "size": "na",
      "showH": false,
      "hhv": 14.0,
      "hhvKind": "fuel",
      "pdb": "pdb/meglca.pdb",
      "img": "img/meglca.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:234000",
          "label": "4-O-methyl-beta-D-glucuronate",
          "match": "close",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_234000"
        },
        "represents": [
          {
            "curie": "CHEBI:17856",
            "label": "glucuronoxylan 4-O-methyl-D-glucuronate",
            "relation": "is the side-chain residue of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17856"
          },
          {
            "curie": "CHEBI:60938",
            "label": "glucuronoxylan",
            "relation": "is a substituent monomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_60938"
          },
          {
            "curie": "CHEBI:61266",
            "label": "hemicellulose",
            "relation": "is a monomer constituent of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61266"
          },
          {
            "curie": "CHEBI:171668",
            "label": "4-O-methyl-alpha-D-glucuronoside",
            "relation": "is the free-sugar form of the glycosyl unit in",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_171668"
          }
        ]
      }
    },
    {
      "id": "cellobiose",
      "name": "Cellobiose (beta-D-Glcp-(1->4)-D-Glcp)",
      "resname": "BGC",
      "category": "Cellulose",
      "formula": "C12H22O11",
      "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",
      "inchikey": "GUBGYTABKSRVRQ-QRZGKKJRSA-N",
      "note": "The cellulose repeating disaccharide; shows the beta-1,4 glycosidic bond.",
      "size": "repeat",
      "showH": false,
      "hhv": 17.3,
      "hhvKind": "fuel",
      "pdb": "pdb/cellobiose.pdb",
      "img": "img/cellobiose.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:36217",
          "label": "beta-cellobiose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_36217"
        },
        "represents": [
          {
            "curie": "CHEBI:17057",
            "label": "cellobiose",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17057"
          },
          {
            "curie": "CHEBI:180683",
            "label": "lignocellulose",
            "relation": "is a structural fragment of the cellulose component of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_180683"
          }
        ]
      }
    },
    {
      "id": "cellotetraose",
      "name": "Cellotetraose (cellulose, N=4)",
      "resname": "BGC",
      "category": "Cellulose",
      "formula": "C24H42O21",
      "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",
      "inchikey": "LUEWUZLMQUOBSB-HGDSAIHNSA-N",
      "note": "Compact cellulose oligomer.",
      "size": "compact",
      "showH": false,
      "hhv": 17.3,
      "hhvKind": "fuel",
      "pdb": "pdb/cellotetraose.pdb",
      "img": "img/cellotetraose.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:62974",
          "label": "cellotetraose",
          "match": "stereo_unspecified",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_62974"
        },
        "represents": [
          {
            "curie": "CHEBI:3523",
            "label": "cellodextrin",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_3523"
          }
        ]
      }
    },
    {
      "id": "cellohexaose",
      "name": "Cellohexaose (cellulose, N=6)",
      "resname": "BGC",
      "category": "Cellulose",
      "formula": "C36H62O31",
      "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",
      "inchikey": "OCIBBXPLUVYKCH-FYTDUCIRSA-N",
      "note": "Standard crystalline-cellulose surrogate; twofold-screw ribbon w/ O3-H...O5 H-bonds.",
      "size": "compact",
      "showH": false,
      "hhv": 17.3,
      "hhvKind": "fuel",
      "pdb": "pdb/cellohexaose.pdb",
      "img": "img/cellohexaose.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:49533",
          "label": "beta-D-cellohexaose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_49533"
        },
        "represents": [
          {
            "curie": "CHEBI:3523",
            "label": "cellodextrin",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_3523"
          }
        ]
      }
    },
    {
      "id": "cellooctaose",
      "name": "Cellooctaose (cellulose, N=8)",
      "resname": "BGC",
      "category": "Cellulose",
      "formula": "C48H82O41",
      "smiles": "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",
      "inchikey": "RUJILUJOOCOSRO-UNLXIWHUSA-N",
      "note": "Extended cellulose chain for a longer-ribbon figure.",
      "size": "extended",
      "showH": false,
      "hhv": 17.3,
      "hhvKind": "fuel",
      "pdb": "pdb/cellooctaose.pdb",
      "img": "img/cellooctaose.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:49542",
          "label": "cellooctaose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_49542"
        },
        "represents": [
          {
            "curie": "CHEBI:3523",
            "label": "cellodextrin",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_3523"
          }
        ]
      }
    },
    {
      "id": "ggm_compact",
      "name": "Galactoglucomannan fragment (compact)",
      "resname": "GGM",
      "category": "Hemicellulose",
      "formula": "C42H72O36",
      "smiles": "OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",
      "inchikey": "POTBIMMSIQANFA-GRHHODFSSA-N",
      "note": "beta-1,4 Man/Glc backbone + alpha-1,6 Gal branch; principal softwood hemicellulose.",
      "size": "compact",
      "showH": false,
      "hhv": 16.0,
      "hhvKind": "fuel",
      "pdb": "pdb/ggm_compact.pdb",
      "img": "img/ggm_compact.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:24144",
          "label": "galactoglucomannan",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_24144"
        },
        "represents": [
          {
            "curie": "CHEBI:53463",
            "label": "heptasaccharide",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_53463"
          },
          {
            "curie": "CHEBI:61298",
            "label": "D-glucose- and/or D-galactose-substituted mannan",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61298"
          },
          {
            "curie": "GO:0046354",
            "label": "mannan biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0046354"
          }
        ]
      }
    },
    {
      "id": "ggm_extended",
      "name": "Galactoglucomannan fragment (extended, acetylated)",
      "resname": "GGM",
      "category": "Hemicellulose",
      "formula": "C76H126O63",
      "smiles": "CC(=O)O[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](OC(C)=O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H]1O",
      "inchikey": "OLJOSNGNYXMYJM-ZKZAVZQXSA-N",
      "note": "Longer GGM backbone with two Gal branches and native O-acetyl groups.",
      "size": "extended",
      "showH": false,
      "hhv": 16.0,
      "hhvKind": "fuel",
      "pdb": "pdb/ggm_extended.pdb",
      "img": "img/ggm_extended.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:24144",
          "label": "galactoglucomannan",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_24144"
        },
        "represents": [
          {
            "curie": "CHEBI:61298",
            "label": "D-glucose- and/or D-galactose-substituted mannan",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61298"
          },
          {
            "curie": "CHEBI:180683",
            "label": "lignocellulose",
            "relation": "is a component of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_180683"
          },
          {
            "curie": "GO:0046354",
            "label": "mannan biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0046354"
          }
        ]
      }
    },
    {
      "id": "agx_compact",
      "name": "Arabinoglucuronoxylan fragment (compact)",
      "resname": "AGX",
      "category": "Hemicellulose",
      "formula": "C37H60O31",
      "smiles": "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@@H]1C(=O)O",
      "inchikey": "NFARUHWBQQFMEZ-HRVLSVISSA-N",
      "note": "beta-1,4 xylan backbone + alpha-1,2 MeGlcA + alpha-1,3 arabinofuranose branches.",
      "size": "compact",
      "showH": false,
      "hhv": 16.0,
      "hhvKind": "fuel",
      "pdb": "pdb/agx_compact.pdb",
      "img": "img/agx_compact.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28302",
          "label": "glucuronoarabinoxylan",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28302"
        },
        "represents": [
          {
            "curie": "CHEBI:60938",
            "label": "glucuronoxylan",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_60938"
          },
          {
            "curie": "CHEBI:22603",
            "label": "arabinoxylans",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_22603"
          },
          {
            "curie": "CHEBI:37166",
            "label": "xylan",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_37166"
          },
          {
            "curie": "GO:0045492",
            "label": "xylan biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0045492"
          }
        ]
      }
    },
    {
      "id": "agx_extended",
      "name": "Arabinoglucuronoxylan fragment (extended)",
      "resname": "AGX",
      "category": "Hemicellulose",
      "formula": "C64H102O53",
      "smiles": "CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O[C@@H]6CO[C@@H](O[C@@H]7CO[C@@H](O[C@@H]8CO[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O[C@H]7O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@@H]1C(=O)O",
      "inchikey": "HWXNXOMEJLYEPQ-GDOMOKQCSA-N",
      "note": "Longer xylan backbone with multiple acidic and arabinose branches.",
      "size": "extended",
      "showH": false,
      "hhv": 16.0,
      "hhvKind": "fuel",
      "pdb": "pdb/agx_extended.pdb",
      "img": "img/agx_extended.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28302",
          "label": "glucuronoarabinoxylan",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28302"
        },
        "represents": [
          {
            "curie": "CHEBI:60938",
            "label": "glucuronoxylan",
            "relation": "is a representative fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_60938"
          },
          {
            "curie": "CHEBI:22603",
            "label": "arabinoxylans",
            "relation": "is a representative fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_22603"
          },
          {
            "curie": "CHEBI:37166",
            "label": "xylan",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_37166"
          },
          {
            "curie": "GO:0045492",
            "label": "xylan biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0045492"
          }
        ]
      }
    },
    {
      "id": "pcoumaryl",
      "name": "p-Coumaryl alcohol (H monolignol)",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C9H10O2",
      "smiles": "OC1=CC=C(/C=C/CO)C=C1",
      "inchikey": "PTNLHDGQWUGONS-OWOJBTEDSA-N",
      "note": "Trace H units in softwood; included for H/G/S contrast (PubChem CID 5280535).",
      "size": "na",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/pcoumaryl.pdb",
      "img": "img/pcoumaryl.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:64555",
          "label": "trans-p-coumaryl alcohol",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_64555"
        },
        "represents": [
          {
            "curie": "CHEBI:64477",
            "label": "monolignol",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64477"
          },
          {
            "curie": "CHEBI:28386",
            "label": "4-hydroxycinnamyl alcohol",
            "relation": "E-isomer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_28386"
          }
        ]
      }
    },
    {
      "id": "coniferyl",
      "name": "Coniferyl alcohol (G monolignol)",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C10H12O3",
      "smiles": "COC1=CC(=CC=C1O)/C=C/CO",
      "inchikey": "JMFRWRFFLBVWSI-NSCUHMNNSA-N",
      "note": "THE primary softwood (guaiacyl) monolignol (PubChem CID 1549095).",
      "size": "na",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/coniferyl.pdb",
      "img": "img/coniferyl.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:17745",
          "label": "coniferol",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_17745"
        },
        "represents": [
          {
            "curie": "CHEBI:64477",
            "label": "monolignol",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64477"
          },
          {
            "curie": "CHEBI:64475",
            "label": "guaiacyl lignin",
            "relation": "monomer of (softwood G unit)",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
          },
          {
            "curie": "GO:1901063",
            "label": "guaiacyl lignin biosynthetic process",
            "relation": "participant in",
            "iri": "http://purl.obolibrary.org/obo/GO_1901063"
          }
        ]
      }
    },
    {
      "id": "sinapyl",
      "name": "Sinapyl alcohol (S monolignol)",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C11H14O4",
      "smiles": "COC1=CC(=CC(=C1O)OC)/C=C/CO",
      "inchikey": "LZFOPEXOUVTGJS-ONEGZZNKSA-N",
      "note": "Syringyl monomer; essentially absent from softwood -- caption as the angiosperm contrast (CID 5280507).",
      "size": "na",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/sinapyl.pdb",
      "img": "img/sinapyl.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:64557",
          "label": "trans-sinapyl alcohol",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_64557"
        },
        "represents": [
          {
            "curie": "CHEBI:64477",
            "label": "monolignol",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64477"
          },
          {
            "curie": "CHEBI:64476",
            "label": "syringal lignin",
            "relation": "monomer of (angiosperm S unit)",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64476"
          }
        ]
      }
    },
    {
      "id": "lignin_bo4",
      "name": "Guaiacylglycerol-beta-guaiacyl ether (beta-O-4)",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C17H20O6",
      "smiles": "COC1=CC=CC=C1OC(CO)C(O)C2=CC=C(O)C(OC)=C2",
      "inchikey": "PPZSOILKWHVNNS-UHFFFAOYSA-N",
      "note": "The dominant softwood interunit linkage (~50%); classic beta-O-4 model (PubChem CID 6424189).",
      "size": "na",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/lignin_bo4.pdb",
      "img": "img/lignin_bo4.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:53650",
          "label": "guaiacylglycerol-beta-guaiacyl ether",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_53650"
        },
        "represents": [
          {
            "curie": "CHEBI:64475",
            "label": "guaiacyl lignin",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
          },
          {
            "curie": "CHEBI:17745",
            "label": "coniferol",
            "relation": "has monomer unit",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17745"
          },
          {
            "curie": "GO:1901063",
            "label": "guaiacyl lignin biosynthetic process",
            "relation": "linkage formed in",
            "iri": "http://purl.obolibrary.org/obo/GO_1901063"
          }
        ]
      }
    },
    {
      "id": "lignin_b5",
      "name": "Dehydrodiconiferyl alcohol (beta-5 phenylcoumaran)",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C20H22O6",
      "smiles": "COc1cc(/C=C/CO)cc2c1OC(c1ccc(O)c(OC)c1)C2CO",
      "inchikey": "KUSXBOZNRPQEON-ONEGZZNKSA-N",
      "note": "beta-5 phenylcoumaran dimer, both rings guaiacyl (PubChem CID 5372367).",
      "size": "na",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/lignin_b5.pdb",
      "img": "img/lignin_b5.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:91184",
          "label": "dehydrodiconiferyl alcohol",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_91184"
        },
        "represents": [
          {
            "curie": "CHEBI:64475",
            "label": "guaiacyl lignin",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
          },
          {
            "curie": "CHEBI:17745",
            "label": "coniferol",
            "relation": "has monomer unit",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17745"
          },
          {
            "curie": "GO:1901063",
            "label": "guaiacyl lignin biosynthetic process",
            "relation": "linkage formed in",
            "iri": "http://purl.obolibrary.org/obo/GO_1901063"
          }
        ]
      }
    },
    {
      "id": "lignin_bb",
      "name": "Pinoresinol (beta-beta resinol)",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C20H22O6",
      "smiles": "COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O",
      "inchikey": "HGXBRUKMWQGOIE-AFHBHXEDSA-N",
      "note": "beta-beta furofuran dimer; also a genuine conifer lignan (keep defined stereo).",
      "size": "na",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/lignin_bb.pdb",
      "img": "img/lignin_bb.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:40",
          "label": "(+)-pinoresinol",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_40"
        },
        "represents": [
          {
            "curie": "CHEBI:8225",
            "label": "pinoresinol",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_8225"
          },
          {
            "curie": "CHEBI:25036",
            "label": "lignan",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_25036"
          },
          {
            "curie": "CHEBI:64475",
            "label": "guaiacyl lignin",
            "relation": "is a representative model of the beta-beta linkage in",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
          },
          {
            "curie": "CHEBI:76924",
            "label": "plant metabolite",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_76924"
          }
        ]
      }
    },
    {
      "id": "lignin_55",
      "name": "5-5' biphenyl diconiferyl alcohol",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C20H22O6",
      "smiles": "OC/C=C/c1cc(OC)c(O)c(-c2cc(/C=C/CO)cc(OC)c2O)c1",
      "inchikey": "LNPUFGIAJJTBEI-GGWOSOGESA-N",
      "note": "5-5 biphenyl C-C linkage (most common softwood C-C bond, often within dibenzodioxocin).",
      "size": "extended",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/lignin_55.pdb",
      "img": "img/lignin_55.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:64475",
          "label": "guaiacyl lignin",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
        },
        "represents": [
          {
            "curie": "CHEBI:17745",
            "label": "coniferol",
            "relation": "is an oxidative-coupling dimer of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17745"
          },
          {
            "curie": "CHEBI:25497",
            "label": "neolignan",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_25497"
          },
          {
            "curie": "CHEBI:22888",
            "label": "biphenyls",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_22888"
          },
          {
            "curie": "GO:1901063",
            "label": "guaiacyl lignin biosynthetic process",
            "relation": "linkage formed in",
            "iri": "http://purl.obolibrary.org/obo/GO_1901063"
          }
        ]
      }
    },
    {
      "id": "lignin_trimer",
      "name": "G-(beta-O-4)-G-(beta-5)-G lignin trimer",
      "resname": "LIG",
      "category": "Lignin",
      "formula": "C30H34O10",
      "smiles": "COc1cc(C(O)C(CO)Oc2ccc(C3Oc4c(OC)cc(/C=C/CO)cc4C3CO)cc2OC)ccc1O",
      "inchikey": "VNGVOXIWFLPAFU-SNAWJCMRSA-N",
      "note": "Defined representative guaiacyl trimer combining beta-O-4 + beta-5 (caption as a model, not bulk lignin).",
      "size": "extended",
      "showH": false,
      "hhv": 26.5,
      "hhvKind": "fuel",
      "pdb": "pdb/lignin_trimer.pdb",
      "img": "img/lignin_trimer.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:64475",
          "label": "guaiacyl lignin",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
        },
        "represents": [
          {
            "curie": "CHEBI:91184",
            "label": "dehydrodiconiferyl alcohol",
            "relation": "has substructure",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_91184"
          },
          {
            "curie": "CHEBI:91172",
            "label": "guaiacylglycerol beta-coniferyl ether",
            "relation": "shares beta-O-4 guaiacylglycerol ether linkage motif",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_91172"
          },
          {
            "curie": "CHEBI:17745",
            "label": "coniferol",
            "relation": "has monomer unit",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17745"
          },
          {
            "curie": "GO:1901063",
            "label": "guaiacyl lignin biosynthetic process",
            "relation": "linkages formed in",
            "iri": "http://purl.obolibrary.org/obo/GO_1901063"
          }
        ]
      }
    },
    {
      "id": "o2",
      "name": "Dioxygen (O2)",
      "resname": "OXY",
      "category": "Combustion",
      "formula": "O2",
      "smiles": "O=O",
      "inchikey": "MYMOFIZGZYHOMD-UHFFFAOYSA-N",
      "note": "Oxidant in biomass + O2 -> CO2 + H2O (drawn closed-shell; ground state is a triplet diradical).",
      "size": "na",
      "showH": false,
      "hhv": null,
      "hhvKind": "oxidant",
      "pdb": "pdb/o2.pdb",
      "img": "img/o2.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:15379",
          "label": "dioxygen",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_15379"
        },
        "represents": [
          {
            "curie": "CHEBI:27140",
            "label": "triplet dioxygen",
            "relation": "is a closed-shell depiction of the ground-state spin form",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_27140"
          },
          {
            "curie": "CHEBI:63248",
            "label": "oxidising agent",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_63248"
          }
        ]
      }
    },
    {
      "id": "co2",
      "name": "Carbon dioxide (CO2)",
      "resname": "CO2",
      "category": "Combustion",
      "formula": "CO2",
      "smiles": "O=C=O",
      "inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
      "note": "Combustion product / photosynthesis substrate.",
      "size": "na",
      "showH": false,
      "hhv": null,
      "hhvKind": "product",
      "pdb": "pdb/co2.pdb",
      "img": "img/co2.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:16526",
          "label": "carbon dioxide",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_16526"
        },
        "represents": [
          {
            "curie": "ENVO:01000451",
            "label": "atmospheric carbon dioxide",
            "relation": "is a molecular model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01000451"
          }
        ]
      }
    },
    {
      "id": "h2o",
      "name": "Water (H2O)",
      "resname": "HOH",
      "category": "Combustion",
      "formula": "H2O",
      "smiles": "O",
      "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
      "note": "Combustion product; the HHV/LHV distinction hinges on its heat of vaporization.",
      "size": "na",
      "showH": true,
      "hhv": null,
      "hhvKind": "product",
      "pdb": "pdb/h2o.pdb",
      "img": "img/h2o.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:15377",
          "label": "water",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_15377"
        },
        "represents": [
          {
            "curie": "ENVO:01000266",
            "label": "water vapour",
            "relation": "is a molecular model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01000266"
          },
          {
            "curie": "ENVO:00002006",
            "label": "liquid water",
            "relation": "is a molecular model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_00002006"
          }
        ]
      }
    },
    {
      "id": "oleic_acid",
      "name": "Oleic acid (18:1 cis-9)",
      "resname": "OLA",
      "category": "Fats",
      "formula": "C18H34O2",
      "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)O",
      "inchikey": "ZQPPMHVWECSIRJ-KTKRTIGZSA-N",
      "note": "Major fatty acid of pine oleoresin/tall oil; cis double bond gives the chain kink.",
      "size": "na",
      "showH": false,
      "hhv": 39.3,
      "hhvKind": "fuel",
      "pdb": "pdb/oleic_acid.pdb",
      "img": "img/oleic_acid.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:16196",
          "label": "oleic acid",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_16196"
        },
        "represents": [
          {
            "curie": "CHEBI:25413",
            "label": "monounsaturated fatty acid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_25413"
          },
          {
            "curie": "CHEBI:15904",
            "label": "long-chain fatty acid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_15904"
          },
          {
            "curie": "CHEBI:76924",
            "label": "plant metabolite",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_76924"
          }
        ]
      }
    },
    {
      "id": "palmitic_acid",
      "name": "Palmitic acid (16:0)",
      "resname": "PLM",
      "category": "Fats",
      "formula": "C16H32O2",
      "smiles": "CCCCCCCCCCCCCCCC(=O)O",
      "inchikey": "IPCSVZSSVZVIGE-UHFFFAOYSA-N",
      "note": "Common saturated fatty acid; straight-chain contrast to oleic.",
      "size": "na",
      "showH": false,
      "hhv": 39.0,
      "hhvKind": "fuel",
      "pdb": "pdb/palmitic_acid.pdb",
      "img": "img/palmitic_acid.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:15756",
          "label": "hexadecanoic acid",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_15756"
        },
        "represents": [
          {
            "curie": "CHEBI:39418",
            "label": "straight-chain saturated fatty acid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_39418"
          },
          {
            "curie": "CHEBI:26607",
            "label": "saturated fatty acid",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_26607"
          },
          {
            "curie": "CHEBI:15904",
            "label": "long-chain fatty acid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_15904"
          }
        ]
      }
    },
    {
      "id": "triolein",
      "name": "Triolein (glyceryl trioleate)",
      "resname": "TRO",
      "category": "Fats",
      "formula": "C57H104O6",
      "smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC",
      "inchikey": "PHYFQTYBJUILEZ-IUPFWZBJSA-N",
      "note": "Representative triacylglyceride (the storage form of 'fats'); three oleate tails on glycerol.",
      "size": "na",
      "showH": false,
      "hhv": 39.6,
      "hhvKind": "fuel",
      "pdb": "pdb/triolein.pdb",
      "img": "img/triolein.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:53753",
          "label": "triolein",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_53753"
        },
        "represents": [
          {
            "curie": "CHEBI:17855",
            "label": "triglyceride",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17855"
          },
          {
            "curie": "GO:0019432",
            "label": "triglyceride biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0019432"
          }
        ]
      }
    },
    {
      "id": "tripalmitin",
      "name": "Tripalmitin (glyceryl tripalmitate)",
      "resname": "TPM",
      "category": "Fats",
      "formula": "C51H98O6",
      "smiles": "CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC",
      "inchikey": "PVNIQBQSYATKKL-UHFFFAOYSA-N",
      "note": "Saturated triacylglyceride alternative.",
      "size": "na",
      "showH": false,
      "hhv": 39.1,
      "hhvKind": "fuel",
      "pdb": "pdb/tripalmitin.pdb",
      "img": "img/tripalmitin.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:77393",
          "label": "tripalmitin",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_77393"
        },
        "represents": [
          {
            "curie": "CHEBI:17855",
            "label": "triglyceride",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17855"
          },
          {
            "curie": "CHEBI:15756",
            "label": "hexadecanoic acid",
            "relation": "has acyl component",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_15756"
          },
          {
            "curie": "GO:0019432",
            "label": "triglyceride biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0019432"
          }
        ]
      }
    },
    {
      "id": "alpha_pinene",
      "name": "alpha-Pinene",
      "resname": "APN",
      "category": "Extractives",
      "formula": "C10H16",
      "smiles": "CC1=CC[C@H]2C[C@@H]1C2(C)C",
      "inchikey": "GRWFGVWFFZKLTI-IUCAKERBSA-N",
      "note": "Dominant Pinus monoterpene; (1S,5S)-(-) enantiomer common in N. American pines (CID 440968).",
      "size": "na",
      "showH": false,
      "hhv": 44.0,
      "hhvKind": "fuel",
      "pdb": "pdb/alpha_pinene.pdb",
      "img": "img/alpha_pinene.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28660",
          "label": "(-)-alpha-pinene",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28660"
        },
        "represents": [
          {
            "curie": "CHEBI:36740",
            "label": "alpha-pinene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_36740"
          },
          {
            "curie": "CHEBI:35187",
            "label": "monoterpene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_35187"
          },
          {
            "curie": "CHEBI:17187",
            "label": "pinene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17187"
          },
          {
            "curie": "CHEBI:76924",
            "label": "plant metabolite",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_76924"
          },
          {
            "curie": "GO:0016099",
            "label": "monoterpenoid biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0016099"
          }
        ]
      }
    },
    {
      "id": "beta_pinene",
      "name": "beta-Pinene",
      "resname": "BPN",
      "category": "Extractives",
      "formula": "C10H16",
      "smiles": "CC1([C@H]2CCC(=C)[C@@H]1C2)C",
      "inchikey": "WTARULDDTDQWMU-IUCAKERBSA-N",
      "note": "Exocyclic-methylene isomer of alpha-pinene; co-occurs in oleoresin (CID 440967).",
      "size": "na",
      "showH": false,
      "hhv": 44.0,
      "hhvKind": "fuel",
      "pdb": "pdb/beta_pinene.pdb",
      "img": "img/beta_pinene.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28359",
          "label": "(-)-beta-pinene",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28359"
        },
        "represents": [
          {
            "curie": "CHEBI:50025",
            "label": "beta-pinene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_50025"
          },
          {
            "curie": "CHEBI:35187",
            "label": "monoterpene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_35187"
          },
          {
            "curie": "ENVO:03510018",
            "label": "resin",
            "relation": "is a volatile component of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_03510018"
          },
          {
            "curie": "GO:0016099",
            "label": "monoterpenoid biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0016099"
          }
        ]
      }
    },
    {
      "id": "abietic_acid",
      "name": "Abietic acid",
      "resname": "ABT",
      "category": "Extractives",
      "formula": "C20H30O2",
      "smiles": "CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C",
      "inchikey": "RSWGJHLUYNHPMX-ONCXSQPRSA-N",
      "note": "Signature conifer diterpene resin acid (rosin); conjugated 7,13-diene (PubChem CID 10569).",
      "size": "na",
      "showH": false,
      "hhv": 36.5,
      "hhvKind": "fuel",
      "pdb": "pdb/abietic_acid.pdb",
      "img": "img/abietic_acid.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:28987",
          "label": "abietic acid",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_28987"
        },
        "represents": [
          {
            "curie": "CHEBI:36762",
            "label": "abietane diterpenoid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_36762"
          },
          {
            "curie": "CHEBI:753451",
            "label": "rosin",
            "relation": "is the principal constituent of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_753451"
          },
          {
            "curie": "CHEBI:76924",
            "label": "plant metabolite",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_76924"
          },
          {
            "curie": "GO:0016102",
            "label": "diterpenoid biosynthetic process",
            "relation": "produced by",
            "iri": "http://purl.obolibrary.org/obo/GO_0016102"
          }
        ]
      }
    },
    {
      "id": "charcoal",
      "name": "Charcoal \u2014 polycyclic aromatic cluster",
      "resname": "CHA",
      "category": "Fossil carbon",
      "formula": "C24H12",
      "smiles": "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61",
      "inchikey": "VPUGDVKSAQVFFS-UHFFFAOYSA-N",
      "note": "Representative model: coronene, a small graphene-like fused-aromatic sheet. Real charcoal/pyrogenic carbon is defect-rich, polydisperse fused aromatic clusters with residual O and ash.",
      "size": "na",
      "showH": false,
      "hhv": 33.0,
      "hhvKind": "fuel",
      "pdb": "pdb/charcoal.pdb",
      "img": "img/charcoal.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:29863",
          "label": "coronene",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_29863"
        },
        "represents": [
          {
            "curie": "ENVO:01000560",
            "label": "charcoal",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01000560"
          },
          {
            "curie": "CHEBI:91090",
            "label": "charcoal",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_91090"
          },
          {
            "curie": "CHEBI:35300",
            "label": "ortho- and peri-fused polycyclic arene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_35300"
          }
        ]
      }
    },
    {
      "id": "lignite",
      "name": "Lignite \u2014 O-rich coal fragment",
      "resname": "LGN",
      "category": "Fossil carbon",
      "formula": "C17H18O7",
      "smiles": "COc1cc(C(=O)O)ccc1OCC(O)c1ccc(O)c(OC)c1",
      "inchikey": "HGEJILYHSKOLCN-UHFFFAOYSA-N",
      "note": "Representative model: lowest-rank coal, still lignin-derived \u2014 small aromatics with methoxyl, phenol, carboxyl and ether/aliphatic bridges (high O/C). The O-rich end of the rank series.",
      "size": "na",
      "showH": false,
      "hhv": 24.0,
      "hhvKind": "fuel",
      "pdb": "pdb/lignite.pdb",
      "img": "img/lignite.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:25238",
          "label": "methoxybenzoic acid",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_25238"
        },
        "represents": [
          {
            "curie": "ENVO:2000008",
            "label": "lignite",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_2000008"
          },
          {
            "curie": "ENVO:02000091",
            "label": "coal",
            "relation": "is a representative model fragment of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_02000091"
          },
          {
            "curie": "CHEBI:64475",
            "label": "guaiacyl lignin",
            "relation": "is derived from",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64475"
          },
          {
            "curie": "CHEBI:67649",
            "label": "(+)-(7S,8S)-guaiacylglycerol-beta-vanillic acid ether",
            "relation": "is a close structural analogue of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_67649"
          }
        ]
      }
    },
    {
      "id": "sub_bituminous",
      "name": "Sub-bituminous \u2014 intermediate coal fragment",
      "resname": "SBC",
      "category": "Fossil carbon",
      "formula": "C18H14O",
      "smiles": "CCc1ccc2ccc3c(O)ccc4ccc1c2c34",
      "inchikey": "SYNPIRPEXMBGPI-UHFFFAOYSA-N",
      "note": "Representative model: a hydroxy-pyrene with a short alkyl chain \u2014 larger aromatic unit and far less oxygen than lignite, sitting between lignite and bituminous in rank.",
      "size": "na",
      "showH": false,
      "hhv": 28.0,
      "hhvKind": "fuel",
      "pdb": "pdb/sub_bituminous.pdb",
      "img": "img/sub_bituminous.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:59659",
          "label": "pyrenes",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_59659"
        },
        "represents": [
          {
            "curie": "ENVO:2000009",
            "label": "sub-bitumous coal",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_2000009"
          },
          {
            "curie": "ENVO:02000091",
            "label": "coal",
            "relation": "is a model fragment of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_02000091"
          },
          {
            "curie": "CHEBI:34093",
            "label": "1-Hydroxypyrene",
            "relation": "is a 6-ethyl derivative of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_34093"
          }
        ]
      }
    },
    {
      "id": "bituminous",
      "name": "Bituminous \u2014 classic coal model fragment",
      "resname": "BIT",
      "category": "Fossil carbon",
      "formula": "C29H24O",
      "smiles": "CC1Cc2ccc3ccc4cc5ccccc5cc4c3c2C1Cc1ccc(O)cc1",
      "inchikey": "OPTMVYLMALHBLB-UHFFFAOYSA-N",
      "note": "Representative model (Shinn/Wiser-style): fused aromatic clusters linked by short methylene bridges with a hydroaromatic ring and trace oxygen \u2014 the hallmark mid-rank coal motif.",
      "size": "na",
      "showH": false,
      "hhv": 33.0,
      "hhvKind": "fuel",
      "pdb": "pdb/bituminous.pdb",
      "img": "img/bituminous.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:33853",
          "label": "phenols",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_33853"
        },
        "represents": [
          {
            "curie": "ENVO:2000010",
            "label": "bitumous coal",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_2000010"
          },
          {
            "curie": "ENVO:02000091",
            "label": "coal",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_02000091"
          },
          {
            "curie": "CHEBI:51348",
            "label": "tetraphene",
            "relation": "has part",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_51348"
          },
          {
            "curie": "CHEBI:35230",
            "label": "fossil fuel",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_35230"
          }
        ]
      }
    },
    {
      "id": "anthracite",
      "name": "Anthracite \u2014 near-graphitic aromatic sheet",
      "resname": "ANT",
      "category": "Fossil carbon",
      "formula": "C38H16",
      "smiles": "c1cc2ccc3ccc4ccc5ccc6ccc7ccc8ccc1c1c2c2c3c4c3c5c6c4c7c8c1c2c34",
      "inchikey": "NGQATHDPRGGCHP-UHFFFAOYSA-N",
      "note": "Representative model: a large peri-fused PAH (circumcoronene class) \u2014 highest-rank coal, near-pure fused aromatic carbon approaching graphite (minimal H, ~no O).",
      "size": "na",
      "showH": false,
      "hhv": 34.0,
      "hhvKind": "fuel",
      "pdb": "pdb/anthracite.pdb",
      "img": "img/anthracite.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:35300",
          "label": "ortho- and peri-fused polycyclic arene",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_35300"
        },
        "represents": [
          {
            "curie": "ENVO:2000011",
            "label": "anthracite",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_2000011"
          },
          {
            "curie": "ENVO:02000091",
            "label": "coal",
            "relation": "is a fragment of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_02000091"
          },
          {
            "curie": "CHEBI:33418",
            "label": "graphite",
            "relation": "is a defect-containing finite-sheet approximation of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_33418"
          }
        ]
      }
    },
    {
      "id": "kerogen",
      "name": "Kerogen \u2014 Type II (marine) fragment",
      "resname": "KER",
      "category": "Fossil carbon",
      "formula": "C26H28OS",
      "smiles": "CCCCCc1cc2ccc3ccc4sc(C(=O)CCCC)cc4c3c2cc1",
      "inchikey": "APVJNLBHKGETRK-UHFFFAOYSA-N",
      "note": "Representative model: a fused-aromatic core with aliphatic chains, a thiophene (organic sulfur) and a carbonyl \u2014 the insoluble organic matter that cracks to petroleum on burial.",
      "size": "na",
      "showH": false,
      "hhv": 30.0,
      "hhvKind": "fuel",
      "pdb": "pdb/kerogen.pdb",
      "img": "img/kerogen.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:38836",
          "label": "1-benzothiophenes",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_38836"
        },
        "represents": [
          {
            "curie": "ENVO:01001231",
            "label": "kerogen",
            "relation": "is a representative model fragment of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01001231"
          },
          {
            "curie": "ENVO:01001235",
            "label": "planktonic kerogen",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/ENVO_01001235"
          },
          {
            "curie": "CHEBI:38180",
            "label": "polycyclic heteroarene",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_38180"
          },
          {
            "curie": "CHEBI:76224",
            "label": "aromatic ketone",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_76224"
          }
        ]
      }
    },
    {
      "id": "crude_oil",
      "name": "Crude oil \u2014 island asphaltene archetype",
      "resname": "OIL",
      "category": "Fossil carbon",
      "formula": "C42H48",
      "smiles": "CCCCCCc1cc2ccc3c(CCCCCC)cc4ccc5c(CCCCCC)cc6ccc1c1c6c5c4c3c21",
      "inchikey": "ZHYOPPHNEJESII-UHFFFAOYSA-N",
      "note": "Representative model: a 'continental/island' asphaltene (Yen-Mullins) \u2014 a polycyclic aromatic core with alkyl chains, the canonical heavy molecule of crude oil (a complex mixture).",
      "size": "na",
      "showH": false,
      "hhv": 44.0,
      "hhvKind": "fuel",
      "pdb": "pdb/crude_oil.pdb",
      "img": "img/crude_oil.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:35300",
          "label": "ortho- and peri-fused polycyclic arene",
          "match": "broader",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_35300"
        },
        "represents": [
          {
            "curie": "ENVO:00002984",
            "label": "petroleum",
            "relation": "representative model of (asphaltene)",
            "iri": "http://purl.obolibrary.org/obo/ENVO_00002984"
          },
          {
            "curie": "CHEBI:29863",
            "label": "coronene",
            "relation": "aromatic core of the model",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_29863"
          },
          {
            "curie": "CHEBI:35230",
            "label": "fossil fuel",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_35230"
          }
        ]
      }
    },
    {
      "id": "udp_glucose",
      "name": "UDP-glucose",
      "resname": "UDG",
      "category": "Intermediates",
      "formula": "C15H24N2O17P2",
      "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
      "inchikey": "HSCJRCZFDFQWRP-JZMIEXBBSA-N",
      "note": "Activated glucose (a nucleotide sugar): the substrate cellulose synthase polymerizes into \u03b2-1,4 glucan. Stereo per ChEBI:46229 (UDP-\u03b1-D-glucose).",
      "size": "na",
      "showH": false,
      "hhv": 22.0,
      "hhvKind": "fuel",
      "pdb": "pdb/udp_glucose.pdb",
      "img": "img/udp_glucose.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:46229",
          "label": "UDP-alpha-D-glucose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_46229"
        },
        "represents": [
          {
            "curie": "CHEBI:18066",
            "label": "UDP-D-glucose",
            "relation": "is a representative model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_18066"
          },
          {
            "curie": "CHEBI:61109",
            "label": "pyrimidine nucleotide-sugar",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_61109"
          },
          {
            "curie": "CHEBI:18246",
            "label": "(1->4)-beta-D-glucan",
            "relation": "is the activated glucosyl donor of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_18246"
          },
          {
            "curie": "GO:0030244",
            "label": "cellulose biosynthetic process",
            "relation": "participates in",
            "iri": "http://purl.obolibrary.org/obo/GO_0030244"
          },
          {
            "curie": "GO:0009225",
            "label": "nucleotide-sugar metabolic process",
            "relation": "participant in",
            "iri": "http://purl.obolibrary.org/obo/GO_0009225"
          }
        ]
      }
    },
    {
      "id": "gdp_mannose",
      "name": "GDP-mannose (nucleotide sugar)",
      "resname": "GDM",
      "category": "Intermediates",
      "formula": "C16H25N5O16P2",
      "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
      "inchikey": "MVMSCBBUIHUTGJ-GDJBGNAASA-N",
      "note": "A nucleotide sugar \u2014 the activated mannose donor for softwood galactoglucomannan, built in the Golgi. Stereo per ChEBI:15820 (GDP-\u03b1-D-mannose).",
      "size": "na",
      "showH": false,
      "hhv": 22.0,
      "hhvKind": "fuel",
      "pdb": "pdb/gdp_mannose.pdb",
      "img": "img/gdp_mannose.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:15820",
          "label": "GDP-alpha-D-mannose",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_15820"
        },
        "represents": [
          {
            "curie": "CHEBI:21168",
            "label": "GDP-mannose",
            "relation": "is a stereo-unspecified model of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_21168"
          },
          {
            "curie": "CHEBI:64711",
            "label": "purine nucleotide-sugar",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_64711"
          },
          {
            "curie": "CHEBI:24144",
            "label": "galactoglucomannan",
            "relation": "is the activated mannosyl donor for biosynthesis of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_24144"
          },
          {
            "curie": "GO:0009225",
            "label": "nucleotide-sugar metabolic process",
            "relation": "participant in",
            "iri": "http://purl.obolibrary.org/obo/GO_0009225"
          },
          {
            "curie": "GO:0046354",
            "label": "mannan biosynthetic process",
            "relation": "glycosyl donor for",
            "iri": "http://purl.obolibrary.org/obo/GO_0046354"
          }
        ]
      }
    },
    {
      "id": "phenylalanine",
      "name": "L-Phenylalanine",
      "resname": "PHE",
      "category": "Intermediates",
      "formula": "C9H11NO2",
      "smiles": "N[C@@H](Cc1ccccc1)C(=O)O",
      "inchikey": "COLNVLDHVKWLRT-QMMMGPOBSA-N",
      "note": "The aromatic amino acid that enters the phenylpropanoid pathway en route to monolignols (lignin).",
      "size": "na",
      "showH": false,
      "hhv": 22.0,
      "hhvKind": "fuel",
      "pdb": "pdb/phenylalanine.pdb",
      "img": "img/phenylalanine.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:17295",
          "label": "L-phenylalanine",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_17295"
        },
        "represents": [
          {
            "curie": "CHEBI:33856",
            "label": "aromatic amino acid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_33856"
          },
          {
            "curie": "CHEBI:83813",
            "label": "proteinogenic amino acid",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_83813"
          },
          {
            "curie": "CHEBI:26004",
            "label": "phenylpropanoid",
            "relation": "is the biosynthetic precursor of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_26004"
          },
          {
            "curie": "GO:0009699",
            "label": "phenylpropanoid biosynthetic process",
            "relation": "precursor in",
            "iri": "http://purl.obolibrary.org/obo/GO_0009699"
          }
        ]
      }
    },
    {
      "id": "acetyl_coa",
      "name": "Acetyl-CoA",
      "resname": "COA",
      "category": "Intermediates",
      "formula": "C23H38N7O17P3S",
      "smiles": "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O",
      "inchikey": "ZSLZBFCDCINBPY-ZSJPKINUSA-N",
      "note": "The two-carbon building block: feeds fatty-acid synthesis and the MVA isoprenoid route. Stereo per ChEBI:15351.",
      "size": "na",
      "showH": false,
      "hhv": 22.0,
      "hhvKind": "fuel",
      "pdb": "pdb/acetyl_coa.pdb",
      "img": "img/acetyl_coa.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:15351",
          "label": "acetyl-CoA",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_15351"
        },
        "represents": [
          {
            "curie": "CHEBI:17984",
            "label": "acyl-CoA",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_17984"
          },
          {
            "curie": "GO:0006633",
            "label": "fatty acid biosynthetic process",
            "relation": "is a substrate/building block of",
            "iri": "http://purl.obolibrary.org/obo/GO_0006633"
          },
          {
            "curie": "GO:0019287",
            "label": "isopentenyl diphosphate biosynthetic process, mevalonate pathway",
            "relation": "is a precursor in",
            "iri": "http://purl.obolibrary.org/obo/GO_0019287"
          }
        ]
      }
    },
    {
      "id": "ipp",
      "name": "Isopentenyl diphosphate (IPP)",
      "resname": "IPP",
      "category": "Intermediates",
      "formula": "C5H12O7P2",
      "smiles": "CC(=C)CCOP(=O)(O)OP(=O)(O)O",
      "inchikey": "NUHSROFQTUXZQQ-UHFFFAOYSA-N",
      "note": "The universal C5 isoprene unit; condensed into the prenyl diphosphates that make terpenes/resin.",
      "size": "na",
      "showH": false,
      "hhv": 22.0,
      "hhvKind": "fuel",
      "pdb": "pdb/ipp.pdb",
      "img": "img/ipp.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:16584",
          "label": "isopentenyl diphosphate",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_16584"
        },
        "represents": [
          {
            "curie": "CHEBI:37841",
            "label": "isoprenoid phosphate",
            "relation": "is a member of the class",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_37841"
          },
          {
            "curie": "CHEBI:24913",
            "label": "isoprenoid",
            "relation": "is the C5 building-block precursor of",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_24913"
          },
          {
            "curie": "GO:0009240",
            "label": "isopentenyl diphosphate biosynthetic process",
            "relation": "is the output of",
            "iri": "http://purl.obolibrary.org/obo/GO_0009240"
          },
          {
            "curie": "CHEBI:76924",
            "label": "plant metabolite",
            "relation": "has role",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_76924"
          }
        ]
      }
    },
    {
      "id": "dmapp",
      "name": "Dimethylallyl diphosphate (DMAPP)",
      "resname": "DMA",
      "category": "Intermediates",
      "formula": "C5H12O7P2",
      "smiles": "CC(C)=CCOP(=O)(O)OP(=O)(O)O",
      "inchikey": "CBIDRCWHNCKSTO-UHFFFAOYSA-N",
      "note": "The reactive C5 isomer of IPP that primes prenyl-chain elongation toward terpenes.",
      "size": "na",
      "showH": false,
      "hhv": 22.0,
      "hhvKind": "fuel",
      "pdb": "pdb/dmapp.pdb",
      "img": "img/dmapp.png",
      "ontology": {
        "structure": {
          "curie": "CHEBI:16057",
          "label": "prenyl diphosphate",
          "match": "exact",
          "iri": "http://purl.obolibrary.org/obo/CHEBI_16057"
        },
        "represents": [
          {
            "curie": "CHEBI:26250",
            "label": "prenol phosphate",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_26250"
          },
          {
            "curie": "CHEBI:37841",
            "label": "isoprenoid phosphate",
            "relation": "is a",
            "iri": "http://purl.obolibrary.org/obo/CHEBI_37841"
          },
          {
            "curie": "GO:0050992",
            "label": "dimethylallyl diphosphate biosynthetic process",
            "relation": "product of",
            "iri": "http://purl.obolibrary.org/obo/GO_0050992"
          }
        ]
      }
    }
  ]
}