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CHEBI:187967 - 7alpha,12alpha,25-Trihydroxy-5beta-cholestan-3-one

ChEBI IDCHEBI:187967
ChEBI Name7alpha,12alpha,25-Trihydroxy-5beta-cholestan-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O4
Net Charge0
Average Mass434.661
Monoisotopic Mass434.33961
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)(C)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-17,19-24,29-31H,6-15H2,1-5H3/t16-,17+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyZOZJTXMHMMUIAZ-NMJMBVPKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
7alpha,12alpha,25-Trihydroxy-5beta-cholestan-3-one (CHEBI:187967) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
LMST04030104LIPID MAPS
4447352ChemSpider