CHEBI:31459 - 3,7,12-trioxo-5β-cholanic acid

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ChEBI Name 3,7,12-trioxo-5β-cholanic acid
ChEBI ID CHEBI:31459
ChEBI ASCII Name 3,7,12-trioxo-5beta-cholanic acid
Definition An oxo-5β-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C24H34O5
Net Charge 0
Average Mass 402.52376
Monoisotopic Mass 402.24062
InChI InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-N
SMILES [H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O
Roles Classification
Application(s): gastrointestinal drug
A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion.
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ChEBI Ontology
Outgoing 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) has role gastrointestinal drug (CHEBI:55324)
3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a 12-oxo steroid (CHEBI:48070)
3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a 3-oxo-5β-steroid (CHEBI:1624)
3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a 7-oxo steroid (CHEBI:47789)
3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is a oxo-5β-cholanic acid (CHEBI:25753)
3,7,12-trioxo-5β-cholanic acid (CHEBI:31459) is conjugate acid of 3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881)
Incoming 3,7,12-trioxo-5β-cholan-24-oate (CHEBI:137881) is conjugate base of 3,7,12-trioxo-5β-cholanic acid (CHEBI:31459)
IUPAC Name
3,7,12-trioxo-5β-cholan-24-oic acid
Synonyms Sources
3,7,12-Triketo-5beta-cholanoic acid KEGG COMPOUND
3,7,12-triketocholanic acid ChemIDplus
3,7,12-trioxo-5β-cholanic acid ChemIDplus
3,7,12-trioxocholanic acid ChemIDplus
Decholin ChemIDplus
Dehydrocholic acid KEGG COMPOUND
Manual Xrefs Databases
794 DrugCentral
C13154 KEGG COMPOUND
D01693 KEGG DRUG
LMST04010106 LIPID MAPS
LSM-5960 LINCS
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Registry Numbers Types Sources
1109714 Gmelin Registry Number Gmelin
3226734 Reaxys Registry Number Reaxys
81-23-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
17604970 PubMed citation Europe PMC
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IND44696467 Agricola citation Europe PMC
PMC3716435 PubMed Central citation Europe PMC
Last Modified
07 September 2017