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CHEBI:166723 - 7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acid

ChEBI IDCHEBI:166723
ChEBI Name7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H32O5
Net Charge0
Average Mass400.515
Monoisotopic Mass400.22497
SMILES[H][C@]12CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)CC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-19,22,26H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1
InChIKeyQTUNPULUQOEUGW-DCKHNJRBSA-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)
7alpha-Hydroxy-3,12-dioxochola-1,4-dien-24-oic acid (CHEBI:166723) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(7R,8R,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-7,8,9,11,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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