CHEBI:15755 - 3α,7α,12β-trihydroxy-5β-cholanate

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ChEBI Name 3α,7α,12β-trihydroxy-5β-cholanate
ChEBI ID CHEBI:15755
ChEBI ASCII Name 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate
Definition A bile acid anion that is the conjugate base of 3α,7α,12β-trihydroxy-5β-cholanic acid, obtained by deprotonation of the carboxy group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Rafael Alc�ntara
Secondary ChEBI IDs CHEBI:11900, CHEBI:20211, CHEBI:58663, CHEBI:59453
Supplier Information
Download Molfile XML SDF
Formula C24H39O5
Net Charge -1
Average Mass 407.56350
Monoisotopic Mass 407.28030
InChI 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)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
InChIKey BHQCQFFYRZLCQQ-KRHHAYMPSA-M
SMILES [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) has role human metabolite (CHEBI:77746)
3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) is a bile acid anion (CHEBI:36235)
3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) is conjugate base of 3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240)
Incoming 3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240) is conjugate acid of 3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755)
IUPAC Name
3α,7α,12β-trihydroxy-5β-cholan-24-oate
Synonym Source
3α,7α,12β-trihydroxy-5β-cholanate UniProt
Last Modified
18 October 2017