CHEBI:72724 - 3β,6β-dihydroxy-5β-cholan-24-oic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3β,6β-dihydroxy-5β-cholan-24-oic acid
ChEBI ID CHEBI:72724
ChEBI ASCII Name 3beta,6beta-dihydroxy-5beta-cholan-24-oic acid
Definition A dihydroxy-5β-cholanic acid with hydroxy groups located at positions 3β and 6β.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C24H40O4
Net Charge 0
Average Mass 392.57200
Monoisotopic Mass 392.29266
InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
InChIKey DGABKXLVXPYZII-UNSLZIRMSA-N
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) has role metabolite (CHEBI:25212)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a 3β-hydroxy steroid (CHEBI:36836)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a 6β-hydroxy steroid (CHEBI:36851)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a bile acid (CHEBI:3098)
3β,6β-dihydroxy-5β-cholan-24-oic acid (CHEBI:72724) is a dihydroxy-5β-cholanic acid (CHEBI:23775)
Manual Xref Database
LMST04010027 LIPID MAPS
View more database links
Registry Number Type Source
3218393 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
23078175 PubMed citation Europe PMC
Last Modified
19 March 2013