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CHEBI:169554 - 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

ChEBI IDCHEBI:169554
ChEBI Name3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O6
Net Charge0
Average Mass438.605
Monoisotopic Mass438.29814
SMILES[H][C@]12CC[C@]3(C1)[C@@]([H])(C[C@@H](O)[C@@]1([H])[C@@]3(C)CC[C@@H](OC(=O)CC(C)C)[C@@]1(C)CO)C[C@]2(O)CO
InChIInChI=1S/C25H42O6/c1-15(2)9-20(29)31-19-6-7-23(4)21(22(19,3)13-26)18(28)10-17-12-25(30,14-27)16-5-8-24(17,23)11-16/h15-19,21,26-28,30H,5-14H2,1-4H3/t16-,17-,18+,19+,21+,22+,23+,24-,25-/m0/s1
InChIKeySISDWSWQMNJRHZ-FLYLZWCYSA-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)
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol (CHEBI:169554) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1S,2R,5R,6R,7S,8R,10S,12R,13S)-8,12-dihydroxy-6,12-bis(hydroxymethyl)-2,6-dimethyl-5-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] 3-methylbutanoate
Manual XrefsDatabases
24846780ChemSpider