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CHEBI:178704 - 6beta-Hydroxy-3-oxochol-4-en-24-oic Acid

ChEBI IDCHEBI:178704
ChEBI Name6beta-Hydroxy-3-oxochol-4-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14,16-19,21,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,21-,23-,24-/m1/s1
InChIKeyVNVAJHCQVWXNTN-MGUVXAQSSA-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)
6beta-Hydroxy-3-oxochol-4-en-24-oic Acid (CHEBI:178704) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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