EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:181159 - (23S)-3alpha,7alpha,23-Trihydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:181159
ChEBI Name(23S)-3alpha,7alpha,23-Trihydroxy-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)C[C@H](O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeySLDVWYDDPPFGHK-CIEAULFFSA-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)
(23S)-3alpha,7alpha,23-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:181159) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S,4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
Manual XrefsDatabases
4446971ChemSpider
LMST04010103LIPID MAPS