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CHEBI:172644 - 7b-Hydroxy-3-oxo-5b-cholanoic acid

ChEBI IDCHEBI:172644
ChEBI Name7b-Hydroxy-3-oxo-5b-cholanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H38O4
Net Charge0
Average Mass402.575
Monoisotopic Mass402.27701
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)OC)[C@]1([H])C(=O)CC1CC(=O)CC[C@@]12C
InChIInChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1
InChIKeyUZRRNRRCPZZPNY-ZECRIGHZSA-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)
7b-Hydroxy-3-oxo-5b-cholanoic acid (CHEBI:172644) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Manual XrefsDatabases
HMDB0000541HMDB
LMST04010162LIPID MAPS
17215969ChemSpider