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CHEBI:166724 - 7-Sulfocholic acid

ChEBI IDCHEBI:166724
ChEBI Name7-Sulfocholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O8S
Net Charge0
Average Mass488.643
Monoisotopic Mass488.24439
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[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/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyRRVLNNMINXAIKC-OELDTZBJSA-N
ChEBI Ontology
Outgoing Relation(s)
7-Sulfocholic acid (CHEBI:166724) is a cholanoid (CHEBI:36078)
7-Sulfocholic acid (CHEBI:166724) is conjugate acid of cholate 7-sulfate(2−) (CHEBI:172392)
Incoming Relation(s)
cholate 7-sulfate(2−) (CHEBI:172392) is conjugate base of 7-Sulfocholic acid (CHEBI:166724)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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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HMDB0002421HMDB
404001ChemSpider