Consensus flow list

Identity

Type
Neutral molecule
CAS
121-33-5
EC
204-465-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Vanillin

Alternative labels

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MWOOGOJBHIARFG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
IUPAC name chemrof:IUPAC_name Vanillin
Molecular formula chemrof:molecular_formula C8H8O3
Molecular mass chemrof:molecular_mass 152.149
Monoisotopic mass chemrof:monoisotopic_mass 152.04734, 152.047344
SMILES string chemrof:smiles_string COc1cc(C=O)ccc1O

Known URLs

52

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:472792 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=121-33-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18346 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.060 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.219.980 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1740 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021969 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB10576 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=15351 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=403658 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=48383 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL13883 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/vanillin enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB000838 enrich_references.chebi_xrefs
gmelin gmelin:3596 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CHI530446X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0012308 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2912.41.00.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.923H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00755 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00091 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00755 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00091 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002683 enrich_references.chebi_xrefs
knapsack knapsack:C00029531 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=41989 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=VANILLIN enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76737 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C84613 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:V55 enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/BLQH7W451Q4W enrich_references.pubchem_identifier_url
pmc pmc:PMC7790484 enrich_references.chebi_xrefs
pmc pmc:PMC8235570 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/1183 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017927 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/18479250 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19238838 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19812218 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21417387 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21542597 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21846089 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22308371 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29950589 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31661600 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33477040 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33938405 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34013088 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34035660 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1368176 enrich_references.pubchem_identifier_url
umbbd.compound umbbd.compound:c0193 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q33495 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Vanillin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
39e87cfb-128a-46ce-b0bb-12c2337ce84c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
97e208eb-2484-4eca-a7d9-484efe901a1c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a4c87b6e-259f-4b2d-be6a-1997c6674a86 Environmental → Air → Indoor EF 3.1 kg 4
01fcd191-a9bb-490a-9755-ef9a9fbd9ab0 Environmental → Air → Long-term EF 3.1 kg 0
f293c8e6-c0d1-46d5-b01c-b261127c7848 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ad7a1feb-2cda-4878-ba49-6b883141f864 Environmental → Air → Unknown EF 3.1 kg 4
ce26bf51-c34a-4ead-affd-7b825975072f Environmental → Ground → Agricultural EF 3.1 kg 4
d75ec3cc-44c2-4d9b-b5b6-0d47a318fcef Environmental → Ground → Non-agricultural EF 3.1 kg 4
4776ba68-33b1-452a-961d-990e0f5c8e13 Environmental → Ground → Unknown EF 3.1 kg 4
5dff75f5-4699-4ea2-9a2c-3e36492124fd Environmental → Water → Long-term EF 3.1 kg 0
c321e0ab-3bb9-4947-b1ce-dc51955e2665 Environmental → Water → Ocean EF 3.1 kg 4
1c42521e-80bc-4faf-8683-9879929d3aff Environmental → Water → Surface water EF 3.1 kg 4
050e6c69-dcd3-4852-ba7b-38a04a97c0b8 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-11db75812b52f1e6",
  "prefLabel": [
    {
      "@value": "Vanillin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methoxy-4-formylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:121-33-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-methoxy-4-hydroxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-formyl-2-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Hydroxy-3-methoxy-benzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Hydroxy-3-methoxy-benzyldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Hydroxy-3-methoxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Hydroxy-5-methoxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-hydroxy-m-anisaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzaldehyde, 4-hydroxy-3-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lioxin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Methoxy-p-hydroxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "methylprotocatechuic aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-hydroxy-m-methoxybenzaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "p-vanillin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Rhovanil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "vaniline",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Vanillaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "vanillic aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_18346"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Vanillum",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "W 310700-1KG",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=121-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H8O3"
      ],
      "attested_by": {
        "C8H8O3": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1cc(C=O)ccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1cc(C=O)ccc1O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MWOOGOJBHIARFG-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MWOOGOJBHIARFG-UHFFFAOYSA-N": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        152.149
      ],
      "attested_by": {
        "152.149": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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}

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