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CHEBI:166727 - Chenodeoxycholic acid sulfate

ChEBI IDCHEBI:166727
ChEBI NameChenodeoxycholic acid sulfate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O7S
Net Charge0
Average Mass472.644
Monoisotopic Mass472.24947
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)CCC(=O)O)[C@]1([H])[C@H](OS(=O)(=O)O)C2
InChIInChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyDPVCTIYTPXYDMQ-BSWAIDMHSA-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)
Chenodeoxycholic acid sulfate (CHEBI:166727) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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