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CHEBI:172621 - 12a-Hydroxy-3-oxocholadienic acid

ChEBI IDCHEBI:172621
ChEBI Name12a-Hydroxy-3-oxocholadienic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILESC[C@H](CCC(=O)O)C1CCC2C3C=CC4=CC(=O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
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-RVOJYKBWSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
12a-Hydroxy-3-oxocholadienic acid (CHEBI:172621) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(10R,12S,13R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
HMDB0000385HMDB