Brightway Flows 1.0
GitHub

Ellagic Acid

fo-342dfacc7d0426b0

Identity

Type
Neutral molecule
CAS
476-66-4
EC
207-508-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Ellagic Acid

Alternative labels

21

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string AFSDNFLWKVMVRB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
IUPAC name chemrof:IUPAC_name 2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
Molecular formula chemrof:molecular_formula C14H6O8
Molecular mass chemrof:molecular_mass 302.194
Monoisotopic mass chemrof:monoisotopic_mass 302.006267, 302.00627
SMILES string chemrof:smiles_string O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23

Known URLs

63

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=476-66-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4775 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.827 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.4445149.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2020557 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB08846 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB08846 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=407286 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=656272 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=758198 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL6246 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB012575 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/19YRN3ZS9P enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0002899 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.977C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10788 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10788 enrich_references.pubchem_identifier_url
knapsack knapsack:C00011153 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-36455 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38219 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-17769 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C63641 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:REF enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/Y3Z5XWRFRMVJ enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL6246 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281855 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002688 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=610089 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10445164 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10999626 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1111277 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11902978 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12127243 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15309440 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15659385 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1579892 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15936648 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16172180 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16317787 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16601672 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17379263 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17940513 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18155344 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19015354 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19414254 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19684079 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20034460 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21805983 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21922312 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22173652 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22538930 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22626975 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23058930 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23060566 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23092326 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23322372 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25438234 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25980608 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32961204 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7644381 enrich_references.chebi_xrefs
reaxys reaxys:47549 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q422044 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ellagic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
d7a7540c-41cc-4edb-bd3d-3bec5199773b Environmental → Air → Aircraft cruise height EF 3.1 kg 0
96c95091-a195-47db-95f2-e6ef7608dd21 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
6776d2d7-6f6e-43e0-87c7-8c9a10f8d4aa Environmental → Air → Indoor EF 3.1 kg 0
45a3e7aa-4197-413b-9f3d-00c007d8cb18 Environmental → Air → Long-term EF 3.1 kg 0
109de165-d4fe-4340-9f93-b01004056ec0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
7f9dbbec-59d8-4362-ba3b-cffe6f2287ec Environmental → Air → Unknown EF 3.1 kg 0
3fc9de46-b4e9-4bb2-ab6e-939a6cc815e0 Environmental → Ground → Agricultural EF 3.1 kg 0
6072b497-096e-4bd7-9616-29e720d1d468 Environmental → Ground → Non-agricultural EF 3.1 kg 0
0ac13823-a281-4444-88af-dd172d26ee60 Environmental → Ground → Unknown EF 3.1 kg 0
0d13a0a9-6845-40ec-9deb-163dc3d89a1c Environmental → Water → Long-term EF 3.1 kg 0
89269654-fac0-45ff-9a58-959ffc20a6e8 Environmental → Water → Ocean EF 3.1 kg 0
74c3eb69-79f1-4eb3-b5a8-bcb38208c7bb Environmental → Water → Surface water EF 3.1 kg 0
c8f5a23b-796d-4eec-a38d-b1c986f76805 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-342dfacc7d0426b0",
  "prefLabel": [
    {
      "@value": "Ellagic Acid",
      "@language": "en",
      "@lang": "en",
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  ],
  "altLabel": [
    {
      "@value": "2,3,7,8-Tetrahydroxy-chromeno[5,4,3-cde]chromene-5,10-dione",
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    {
      "@value": "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione",
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      }
    },
    {
      "@value": "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "[1,1′-Biphenyl]-2,2′-dicarboxylic acid, 4,4′,5,5′,6,6′-hexahydroxy-, di-δ-lactone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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    },
    {
      "@value": "[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "acide ellagique",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acido elagico",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acidum ellagicum",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Alizarin yellow",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Alizarine Yellow",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "benzoaric acid",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_4775"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Elagostasine",
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      "@lang": "en",
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        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=476-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Eleagic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=476-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ellagic acid LT",
      "@language": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=476-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ellagsaeure",
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      }
    },
    {
      "@value": "Gallogen",
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          "https://commonchemistry.cas.org/detail?cas_rn=476-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gallogen (astringent)",
      "@language": "en",
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        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=476-66-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lagistase",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "LDN 0097519",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D004610",
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  "properties": {
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        "C14H6O8"
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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