CHEBI:166724 - 7-Sulfocholic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7-Sulfocholic acid
ChEBI ID CHEBI:166724
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H40O8S
Net Charge 0
Average Mass 488.640
Monoisotopic Mass 488.24439
InChI InChI=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
InChIKey RRVLNNMINXAIKC-OELDTZBJSA-N
SMILES S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
ChEBI Ontology
Outgoing 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 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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HMDB0002421 HMDB
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