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CHEBI:166726 - Chenodeoxycholic acid disulfate

ChEBI IDCHEBI:166726
ChEBI NameChenodeoxycholic acid disulfate
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FormulaC24H40O10S2
Net Charge0
Average Mass552.708
Monoisotopic Mass552.20629
SMILES[H][C@@]12C[C@H](OS(=O)(=O)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/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyBWXSDJHAJWTEAD-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 disulfate (CHEBI:166726) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulooxy-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
HMDB0000545HMDB
LMST05020025LIPID MAPS
24850138ChemSpider