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CHEBI:166728 - Deoxycholic acid disulfate

ChEBI IDCHEBI:166728
ChEBI NameDeoxycholic acid disulfate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O10S2
Net Charge0
Average Mass552.708
Monoisotopic Mass552.20629
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](OS(=O)(=O)O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C2
InChIInChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyBYHNMIVTBIJJFZ-LLQZFEROSA-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)
Deoxycholic acid disulfate (CHEBI:166728) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-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
LMST05020027LIPID MAPS
402421ChemSpider
HMDB0000659HMDB