EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:175276 - 3a,4b,12a-Trihydroxy-5b-cholanoic acid

ChEBI IDCHEBI:175276
ChEBI Name3a,4b,12a-Trihydroxy-5b-cholanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILESC[C@@H](CCC(=O)O)C1CCC2C3CCC4[C@@H](O)[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17?,18?,19+,20-,22+,23-,24+/m0/s1
InChIKeyFRYVQXCDSBCDAU-IQXKVUNVSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3a,4b,12a-Trihydroxy-5b-cholanoic acid (CHEBI:175276) is a bile acid (CHEBI:3098)
IUPAC Name 
(4S)-4-[(3R,4R,10R,12S,13R)-3,4,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
HMDB0000330HMDB
LMST04010077LIPID MAPS