Consensus flow list

Cholic acid

fo-7baef64da66efcd8

Identity

Type
NeutralMolecule
CAS
81-25-4
EC
201-337-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Cholic acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

25

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BHQCQFFYRZLCQQ-OELDTZBJSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
IUPAC name chemrof:IUPAC_name (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid
Molecular formula chemrof:molecular_formula C24H40O5
Molecular mass chemrof:molecular_mass 408.579
Monoisotopic mass chemrof:monoisotopic_mass 408.28757, 408.287574
SMILES string chemrof:smiles_string CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Known URLs

34

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=81-25-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16359 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.217 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6040660 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02659 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02659 enrich_references.pubchem_identifier_url
drugcentral drugcentral:3096 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/3096 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6135 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL205596 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G1JO7801AE enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000619 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.604E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C00695 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C00695 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D10699 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5541 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST04010001 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST04010001 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=36243 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CHOLATE enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C91035 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:CHD enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA166160055 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/UDJY45NUQ2LL enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL205596 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/221493 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017669 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/22770225 enrich_references.chebi_xrefs
reaxys reaxys:2822009 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1440856 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q287415 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Cholic_Acid enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Cholic_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6162cbc9-62a3-4330-80f4-ab402609b0d5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
92c49a5f-4804-45ec-b4b1-a8e4ff5a34c2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
31d8f8a0-77aa-4121-a1d9-09ff35b529f3 Environmental → Air → Indoor EF 3.1 kg 2
eace7a3f-a647-4a0d-b668-11830c10c772 Environmental → Air → Long-term EF 3.1 kg 0
51502f1b-fc26-4ca5-b1a2-05db569f9e0f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
97dd23ff-fd00-4bf0-afa0-d1abf7466127 Environmental → Air → Unknown EF 3.1 kg 2
da48b126-fa3f-487f-8dd9-dc90c76c26dc Environmental → Ground → Agricultural EF 3.1 kg 2
397c9cb1-fd0b-43a7-9a8a-edf6021aca1e Environmental → Ground → Non-agricultural EF 3.1 kg 2
458351ee-3425-4f5a-9bb8-99e576c8dd82 Environmental → Ground → Unknown EF 3.1 kg 2
e54e2231-a171-420a-8fa7-23a53cff4fdf Environmental → Water → Long-term EF 3.1 kg 0
f1d3df7d-39fc-4970-8827-01f10aa514c8 Environmental → Water → Ocean EF 3.1 kg 2
020a2664-0321-493b-a787-3bca56e31808 Environmental → Water → Surface water EF 3.1 kg 2
e9a597fd-ac7d-4101-b07d-90270e6cebf8 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "3α,7α,12α-Trihydroxy-5β-cholanic acid",
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    },
    {
      "@value": "3α,7α,12α-Trihydroxy-5β-cholanoic acid",
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    },
    {
      "@value": "3α,7α,12α-Trihydroxy-β-cholanic acid",
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        ],
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      }
    },
    {
      "@value": "3α,7α,12α-Trihydroxycholanic acid",
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        ],
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      }
    },
    {
      "@value": "5β-Cholanic acid, 3α,7α,12α-trihydroxy-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5β-Cholanic acid-3α,7α,12α-triol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5β-Cholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=81-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholalic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholalin",
      "@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=81-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholan-24-oic acid, 3,7,12-trihydroxy-, (3α,5β,7α,12α)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=81-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholbam",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=81-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholsaeure",
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      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Colalin",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Kolbam",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D002793",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:81-25-4",
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          "https://commonchemistry.cas.org/detail?cas_rn=81-25-4"
        ],
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      }
    },
    {
      "@value": "MeSH ID: D019826",
      "@language": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=81-25-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Orphacol",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H40O5"
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      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
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        }
      ]
    },
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      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C"
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      "provenance": [
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        },
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    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
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      ],
      "rdfs:seeAlso": [
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      ],
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        "201-337-8"
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A bile acid that is 5β-cholan-24-oic acid bearing three α-hydroxy substituents at position 3, 7 and 12.",
      "@language": "en",
      "provenance": {
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      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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