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CHEBI:166734 - Isoallolithocholic acid

ChEBI IDCHEBI:166734
ChEBI NameIsoallolithocholic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O3
Net Charge0
Average Mass376.581
Monoisotopic Mass376.29775
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeySMEROWZSTRWXGI-XBESLWPFSA-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)
Isoallolithocholic acid (CHEBI:166734) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
HMDB0000713HMDB
85037ChemSpider
LMST04010006LIPID MAPS
Registry NumbersSources
CAS:2276-93-9ChemIDplus