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CHEBI:168280 - (25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione

ChEBI IDCHEBI:168280
ChEBI Name(25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44O4
Net Charge0
Average Mass456.667
Monoisotopic Mass456.32396
SMILES[H][C@@]1([C@H](C)CC[C@@H](C)[C@@]2([H])[C@H](O)C[C@@]3([H])[C@]4([H])CC(=O)C5=CC(=O)CC[C@]5(C)[C@@]4([H])C[C@H](O)[C@]23C)C[C@H]1C
InChIInChI=1S/C29H44O4/c1-15(19-10-17(19)3)6-7-16(2)27-25(32)13-22-20-12-24(31)23-11-18(30)8-9-28(23,4)21(20)14-26(33)29(22,27)5/h11,15-17,19-22,25-27,32-33H,6-10,12-14H2,1-5H3/t15-,16-,17-,19+,20-,21+,22+,25-,26+,27+,28-,29-/m1/s1
InChIKeyCCQDDFQSXHNPBD-DZNVSCBGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione (CHEBI:168280) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(8R,9S,10R,12S,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
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