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CHEBI:186919 - 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:186919
ChEBI Name3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-21,23-24,28,30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,23+,24+,26+,27-/m1/s1
InChIKeyXVDAYPGPTSMERQ-FSQWPIBHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholestan-26-oic acid (CHEBI:186919) is a cholanoid (CHEBI:36078)
IUPAC Name 
(6R)-6-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Manual XrefsDatabases
LMST04030052LIPID MAPS
4447313ChemSpider