Consensus flow list

Ursodeoxycholic Acid

fo-59f284e0b6e2136f

Identity

Type
Neutral molecule
CAS
128-13-2
EC
204-879-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Ursodeoxycholic Acid

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

Alternative labels

45

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RUDATBOHQWOJDD-UZVSRGJWSA-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,5beta,7beta)-3,7-dihydroxycholan-24-oic 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

33

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=128-13-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9907 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.437 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6023731 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01586 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01586 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2797 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2797 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1551 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/724L30Y2QR enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000946 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.520H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07880 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00734 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07880 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00734 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-6555 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST04010033 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST04010033 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=36275 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1818 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA451837 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/T94WWVB33438 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1551 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31401 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/14989050 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17489439 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24816727 enrich_references.chebi_xrefs
reaxys reaxys:3219888 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/11065 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q241374 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ursodeoxycholic_acid enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ursodiol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c3872206-aff3-425f-a2d4-f42035c19dd2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b94cbb1b-ccd0-442d-89d2-2c7ee923c78f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b7a2d9f3-c7dc-483f-9d20-e37e742915e4 Environmental → Air → Indoor EF 3.1 kg 2
e6232e6a-0a82-42d8-8f8b-368d48d04d00 Environmental → Air → Long-term EF 3.1 kg 0
805b7434-4a6c-4e61-8a5a-c973ed5873fa Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8f3552d4-0d6a-42b3-ae99-c578a165689d Environmental → Air → Unknown EF 3.1 kg 2
8bafda6b-c9f5-4cef-b635-53b4daae9fa0 Environmental → Ground → Agricultural EF 3.1 kg 2
3f43c602-eadb-4b82-829c-6a5fee19d3cf Environmental → Ground → Non-agricultural EF 3.1 kg 2
764c8450-4bf6-4871-93a4-4483422bcccd Environmental → Ground → Unknown EF 3.1 kg 2
d8da5624-741d-4d1e-834f-641eddd72fe4 Environmental → Water → Long-term EF 3.1 kg 0
d4b3b458-8ffe-4fa0-b1e6-738a0c36c9c7 Environmental → Water → Ocean EF 3.1 kg 2
83fd17c5-bed6-492f-a501-69ff309a9f48 Environmental → Water → Surface water EF 3.1 kg 2
1a01fdb2-3359-4880-a11a-13ab2bccfcc1 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 
{
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      "@value": "5β-Cholanic acid, 3α,7β-dihydroxy-",
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    },
    {
      "@value": "7β-Hydroxylithocholic acid",
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    },
    {
      "@value": "Actigall",
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    },
    {
      "@value": "Adursal",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Arsacol",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
    },
    {
      "@value": "Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7β)-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholit-Ursan",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Delursan",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Desocol",
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        ],
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      }
    },
    {
      "@value": "Desol",
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    },
    {
      "@value": "Destolit",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Deursil",
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      }
    },
    {
      "@value": "Litursol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lyeton",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D014580",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Paptarom",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Solutrat",
      "@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=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "UDCA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Urdes",
      "@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=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Urosiol",
      "@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=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ursacol",
      "@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=128-13-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ursic acid",
      "@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": "Urso",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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