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CHEBI:156192 - 12-Hydroxy-3-oxochola-4,6-dien-24-oic Acid

ChEBI IDCHEBI:156192
ChEBI Name12-Hydroxy-3-oxochola-4,6-dien-24-oic Acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC(O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21?,23+,24-/m1/s1
InChIKeyDJVAMCYXFUWMLS-MQRWXTHCSA-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)
12-Hydroxy-3-oxochola-4,6-dien-24-oic Acid (CHEBI:156192) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8R,9S,10R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid