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CHEBI:178596 - 12beta,16beta,20R-trihydroxy-cholest-1,4-dien-3-one

ChEBI IDCHEBI:178596
ChEBI Name12beta,16beta,20R-trihydroxy-cholest-1,4-dien-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@](C)(O)CCCC(C)C
InChIInChI=1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1
InChIKeyVMYXEDHXCHZEOG-KFXBGMTHSA-N
ChEBI Ontology
Outgoing Relation(s)
12beta,16beta,20R-trihydroxy-cholest-1,4-dien-3-one (CHEBI:178596) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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27024170ChemSpider
LMST01010339LIPID MAPS