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CHEBI:168105 - 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol

ChEBI IDCHEBI:168105
ChEBI Name9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O6
Net Charge0
Average Mass490.681
Monoisotopic Mass490.32944
SMILES[H][C@@]12C[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)C)C3=C[C@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@]31O2
InChIInChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24+,25-,26-,27-,28+,29+/m1/s1
InChIKeyHDUDIWVTPSZRBL-HRNUATCOSA-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)
9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol (CHEBI:168105) is a cholestanoid (CHEBI:50401)
IUPAC Name 
[(1R,2R,5S,7R,8S,11R,14R,15R,17R)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
Manual XrefsDatabases
8249868ChemSpider
LMST01010293LIPID MAPS