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Isocaproic acid

UUID 92018a75-b158-47f0-ae6d-88e76243bfbc
Flow Object IDfo-c10d1f01bc499a2e
Source EF 3.1
Context Environmental → Ground → Agricultural
CAS Numbers 646-07-1
EC Numbers 211-464-0
prefLabel ⓘ
Language Value Provenance
en Isocaproic acid
altLabel ⓘ
Language Value Provenance
en 4,4-Dimethylbutanoic acid
en 4-Methyl-N-valeric acid
en 4-Methyl-Valeric acid
en 4-Methyl-pentanoic acid
en 4-methylpentanoic acid
en Isobutylacetic acid
en Isohexanoic acid
en Isohexoic acid
en 4-Methylvaleric acid
en NSC 4126
en Pentanoic acid, 4-methyl-
en Valeric acid, 4-methyl-
Definitions
Language Value Provenance
en A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 α-hydroxycholesterol
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-N
InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
IUPAC name 4-methylpentanoic acid, 4-methylvaleric acid
Molecular formula C6H12O2
Molecular mass 116.16
Monoisotopic mass 116.08373
SMILES CC(C)CCC(=O)O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 92018a75-b158-47f0-ae6d-88e76243bfbc 4-methylvaleric acid

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 4-methylvaleric acid Emissions/Emissions to soil/Emissions to agricultural soil kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=4-methylvalericacid||dimension=Environmental > media=Water > water_body=Ocean; cas=646-07-1; added Common Chemistry CAS names as altLabel: 4-Methylvaleric acid, NSC 4126, Pentanoic acid, 4-methyl-, Valeric acid, 4-methyl-; object_uuid=fo-c10d1f01bc499a2e
cas_match_labels 1 — consensus_match group_key=4-methylvalericacid||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'646-07-1': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-c10d1f01bc499a2e: {'646-07-1': 'exactMatch'}
prefLabel 1 — consensus_match cas=646-07-1; cc_chebi_agreed_name='Isocaproic acid'; object_uuid=fo-c10d1f01bc499a2e

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyAgricultural

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '4-methylvaleric Acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Isocaproic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:646-07-1'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=646-07-1; cc_chebi_agreed_name='Isocaproic acid'; object_uuid=fo-c10d1f01bc499a2e
altLabel [{'@value': '4,4-Dimethylbutanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4,4-Dimethylbutanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-N-valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-N-valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-Valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-Valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-pentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-pentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-methylpentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-methylpentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isobutylacetic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isobutylacetic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isocaproic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isocaproic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '4,4-Dimethylbutanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4,4-Dimethylbutanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-N-valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-N-valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-Valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-Valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-pentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-pentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-methylpentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-methylpentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isobutylacetic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isobutylacetic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-methylvaleric Acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] cas=646-07-1; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-c10d1f01bc499a2e
altLabel [{'@value': '4,4-Dimethylbutanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4,4-Dimethylbutanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-N-valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-N-valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-Valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-Valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-pentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-pentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-methylpentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-methylpentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isobutylacetic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isobutylacetic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-methylvaleric Acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] [{'@value': '4,4-Dimethylbutanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4,4-Dimethylbutanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-N-valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-N-valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-Valeric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-Valeric acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methyl-pentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-Methyl-pentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-methylpentanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-methylpentanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isobutylacetic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isobutylacetic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Isohexoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Isohexoic acid', 'http://purl.obolibrary.org/obo/CHEBI_74903', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-Methylvaleric acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:646-07-1', 'https://commonchemistry.cas.org/detail?cas_rn=646-07-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 4126', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:646-07-1', 'https://commonchemistry.cas.org/detail?cas_rn=646-07-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pentanoic acid, 4-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:646-07-1', 'https://commonchemistry.cas.org/detail?cas_rn=646-07-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Valeric acid, 4-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:646-07-1', 'https://commonchemistry.cas.org/detail?cas_rn=646-07-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=4-methylvalericacid||dimension=Environmental > media=Water > water_body=Ocean; cas=646-07-1; added Common Chemistry CAS names as altLabel: 4-Methylvaleric acid, NSC 4126, Pentanoic acid, 4-methyl-, Valeric acid, 4-methyl-; object_uuid=fo-c10d1f01bc499a2e
cas_match_labels None {'646-07-1': 'exactMatch'} group_key=4-methylvalericacid||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'646-07-1': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-c10d1f01bc499a2e: {'646-07-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "92018a75-b158-47f0-ae6d-88e76243bfbc",
  "name": null,
  "cas_numbers": [
    "646-07-1"
  ],
  "ec_numbers": [
    "211-464-0"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Ground",
    "geography": "Agricultural"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3.375
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3.375
    }
  ],
  "source": "EF 3.1",
  "identifier": "92018a75-b158-47f0-ae6d-88e76243bfbc",
  "input_datasets": [
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  "source_refs": [
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      "source_flow_uuid": "92018a75-b158-47f0-ae6d-88e76243bfbc",
      "source_flow_name": "4-methylvaleric acid",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to soil",
          "Emissions to agricultural soil"
        ]
      }
    }
  ],
  "prefLabel": [
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      "@value": "Isocaproic acid",
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      }
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  "_sources": {
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  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
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      "rdfs:label": "Molecular formula",
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    },
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      "@value": [
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      "rdfs:label": "SMILES",
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
        "InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)"
      ],
      "rdfs:label": "InChI",
      "provenance": [
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        }
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FGKJLKRYENPLQH-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
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        }
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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