Consensus flow list

Identity

Type
Neutral molecule
CAS
117-39-5
EC
204-187-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Quercetin

Alternative labels

27

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string REFJWTPEDVJJIY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
IUPAC name chemrof:IUPAC_name Quercetin
Molecular formula chemrof:molecular_formula C15H10O7
Molecular mass chemrof:molecular_mass 302.238
Monoisotopic mass chemrof:monoisotopic_mass 302.04265, 302.042653
SMILES string chemrof:smiles_string O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

Known URLs

59

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=117-39-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16243 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.807 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.133.737 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021218 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB04216 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB04216 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3514 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3514 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=756660 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9219 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL50 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB011904 enrich_references.chebi_xrefs
gmelin gmelin:579210 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9IKM0I5T1E enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0005794 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.907F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.804.368D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00389 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00389 enrich_references.pubchem_identifier_url
knapsack knapsack:C00004631 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-4199 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPK12110004 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPK12110004 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=23089 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-520 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C792 enrich_references.pubchem_identifier_url
patent patent:KR20120121684 enrich_references.chebi_xrefs
patent patent:US2013012577 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:QUE enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA166175941 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/5HV9TPVV1DM6 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL50 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5280343 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=000487 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16226777 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17015250 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17135030 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17426744 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18096136 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18484521 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18549926 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18564899 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18579649 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18785622 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19043800 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19461927 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22920589 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23342112 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23359794 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27565033 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27589790 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27591927 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27704720 enrich_references.chebi_xrefs
reaxys reaxys:317313 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/9060 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q409478 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Quercetin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
f2154a7a-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a1c1-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ec14cd57-ecfb-488d-aa93-0add0ae90ab8 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a1c0-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a1c2-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a78-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a76-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a7a-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a77-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a1c4-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9a7b-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a1c3-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-9a79-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-23a73f97c120173a",
  "prefLabel": [
    {
      "@value": "Quercetin",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one",
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      }
    },
    {
      "@value": "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one",
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      }
    },
    {
      "@value": "3,3',4',5,7-pentahydroxyflavone",
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      }
    },
    {
      "@value": "3,3′,4′,5,7-Pentahydroxyflavone",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,5,7,3',4'-PENTAHYDROXYFLAVONE",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,5,7,3′,4′-Pentahydroxyflavone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3′-Hydroxykaempferol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Corvitin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flavone, 3,3′,4′,5,7-pentahydroxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Flavone, 3,4′,5,5′,7-pentahydroxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Korvitin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "LDN 0052529",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lipoflavon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Meletin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D011794",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quercetine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quercetol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quercevita",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quertin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Quertine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sophoretin",
      "@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_16243"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "TCM 5280343",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:117-39-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117-39-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "xanthaurine",
      "@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_16243"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H10O7"
      ],
      "attested_by": {
        "C15H10O7": [
          "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"
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