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CHEBI:178710 - 3beta-Hydroxy-19-oxochol-5-en-24-oic Acid

ChEBI IDCHEBI:178710
ChEBI Name3beta-Hydroxy-19-oxochol-5-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C=O)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H36O4/c1-15(3-8-22(27)28)19-6-7-20-18-5-4-16-13-17(26)9-12-24(16,14-25)21(18)10-11-23(19,20)2/h4,14-15,17-21,26H,3,5-13H2,1-2H3,(H,27,28)/t15-,17+,18+,19-,20+,21+,23-,24-/m1/s1
InChIKeyLDVGGKDOHKNQPP-PABOKLNHSA-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-19-oxochol-5-en-24-oic Acid (CHEBI:178710) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,8S,9S,10S,13R,14S,17R)-10-ormyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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