CHEBI:36240 - 3α,7α,12β-trihydroxy-5β-cholanic acid

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ChEBI Name 3α,7α,12β-trihydroxy-5β-cholanic acid
ChEBI ID CHEBI:36240
ChEBI ASCII Name 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid
Definition A trihydroxy-5β-cholanic acid that is 5β-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3α,7α,12β stereoisomer).
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20224, CHEBI:1700, CHEBI:20212
Supplier Information
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Formula C24H40O5
Net Charge 0
Average Mass 408.57140
Monoisotopic Mass 408.288
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)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
InChIKey BHQCQFFYRZLCQQ-KRHHAYMPSA-N
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-cholanic acid (CHEBI:36240) has role human metabolite (CHEBI:77746)
3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240) is a trihydroxy-5β-cholanic acid (CHEBI:27114)
3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240) is conjugate acid of 3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755)
Incoming 3α,7α,12β-trihydroxy-5β-cholanate (CHEBI:15755) is conjugate base of 3α,7α,12β-trihydroxy-5β-cholanic acid (CHEBI:36240)
IUPAC Name
3α,7α,12β-trihydroxy-5β-cholan-24-oic acid
Synonyms Sources
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate KEGG COMPOUND
3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid KEGG COMPOUND
lagocholic acid HMDB
Database Links Databases
C04661 KEGG COMPOUND
HMDB00312 HMDB
LMST04010085 LIPID MAPS
View more database links
Registry Numbers Types Sources
3222494 Beilstein Registry Number Beilstein
3222494 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11316487 PubMed citation Europe PMC
16037564 PubMed citation Europe PMC
Last Modified
04 August 2014