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CHEBI:178721 - 3beta-Hydroxy-7-oxochol-5-en-24-oic Acid

ChEBI IDCHEBI:178721
ChEBI Name3beta-Hydroxy-7-oxochol-5-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C=C1C[C@@H](O)CC[C@@]12C
InChIInChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,22+,23+,24-/m1/s1
InChIKeyJHFXTNJNQOZGEJ-HICUSVRDSA-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)
3beta-Hydroxy-7-oxochol-5-en-24-oic Acid (CHEBI:178721) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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