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CHEBI:169387 - 3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid

ChEBI IDCHEBI:169387
ChEBI Name3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O6
Net Charge0
Average Mass422.562
Monoisotopic Mass422.26684
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)[C@@H](O)C[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@]3([H])C(=O)[C@H](O)[C@@]21[H]
InChIInChI=1S/C24H38O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20,22,25-26,30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17-,18+,20+,22-,23-,24-/m1/s1
InChIKeyMUKLYGDZYBKLNY-KKJTVWOLSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid (CHEBI:169387) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010262LIPID MAPS
4447103ChemSpider