Consensus flow list

Chenodeoxycholic Acid

fo-ea400cb59d5e8900

Identity

Type
Neutral molecule
CAS
474-25-9
EC
207-481-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Chenodeoxycholic Acid

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

Alternative labels

36

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RUDATBOHQWOJDD-BSWAIDMHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,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]3CC[C@]12C
IUPAC name chemrof:IUPAC_name 3alpha,7alpha-Dihydroxy-5beta-cholanic acid
Molecular formula chemrof:molecular_formula C24H40O4
Molecular mass chemrof:molecular_mass 392.58
Monoisotopic mass chemrof:monoisotopic_mass 392.29266
SMILES string chemrof:smiles_string CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

Known URLs

36

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=474-25-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16755 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.803 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2020260 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB06777 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB06777 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4361 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4361 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL240597 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0GEI24LG0J enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000518 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.053B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02528 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00163 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02528 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00163 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5353 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST04010032 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST04010032 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=36274 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C65206 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:JN3 enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA165958403 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/T94QFK78ZAN1 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL240597 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10133 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=045143 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/11530998 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16037564 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24448653 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24464484 enrich_references.chebi_xrefs
reaxys reaxys:3219887 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2323 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q419028 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Chenodeoxycholic_acid enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Chenodiol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
97171b11-f6ab-49a7-a71a-2c911449a3b7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d5eab1b-080e-4890-9015-e8eb8bf1607f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
96a87ae1-525a-4a05-a545-90782deefeea Environmental → Air → Indoor EF 3.1 kg 2
e966956b-bb60-441c-b13c-225f5846dc62 Environmental → Air → Long-term EF 3.1 kg 0
8ff4eafa-dcb5-4569-8551-5567f7d385b2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bacc94d5-7e92-452b-80e4-65da00fe9edc Environmental → Air → Unknown EF 3.1 kg 2
43f0943e-b885-4e8d-bb99-ad8acbeb5d80 Environmental → Ground → Agricultural EF 3.1 kg 2
17d3549d-b34a-4cd5-986b-855eacdf2b4c Environmental → Ground → Non-agricultural EF 3.1 kg 2
5481cb51-575f-418c-99d2-924a9cae1318 Environmental → Ground → Unknown EF 3.1 kg 2
54248e28-2cb8-434d-84f0-ee41572cfe4c Environmental → Water → Long-term EF 3.1 kg 0
28c66a0a-b1c5-470b-8e6c-18c1bb588d38 Environmental → Water → Ocean EF 3.1 kg 2
01b55f20-9e7b-4641-8510-f2bb7100ae9c Environmental → Water → Surface water EF 3.1 kg 2
5d1c9072-965b-4c5f-b451-1619cb510a76 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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  "altLabel": [
    {
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    },
    {
      "@value": "(3α,5β,7α)-3,7-Dihydroxycholan-24-oic acid",
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    },
    {
      "@value": "3α,7α-Dihydroxycholanic acid",
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      }
    },
    {
      "@value": "5β-Cholan-24-oic acid, 3α,7α-dihydroxy-",
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      }
    },
    {
      "@value": "5β-Cholanic acid, 3α,7α-dihydroxy-",
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      }
    },
    {
      "@value": "7alpha-hydroxylithocholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "7α-Hydroxylithocholic acid",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "anthropodeoxycholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "anthropodesoxycholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16755"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Anthropododesoxycholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CDC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CDCA",
      "@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_16755"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chendol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "chenic acid",
      "@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_16755"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chenix",
      "@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_16755"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chenocedon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chenocol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chenodesoxycholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chenodex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chenodiol",
      "@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_16755"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chenofalk",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chenossil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7α)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholanorm",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluibil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474-25-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "gallodesoxycholic acid",
      "@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_16755"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Hekbilin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474-25-9",
          "EF 3.1",
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