EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:194566 - 19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol

ChEBI IDCHEBI:194566
ChEBI Name19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILES[H][C@]12CC[C@]3(C1)[C@@]([H])(C[C@@H](O)[C@]1([H])[C@](C)(COC(=O)CC(C)C)CCC[C@@]31C)C[C@]2(O)CO
InChIInChI=1S/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3/t17-,18-,19+,21+,22-,23+,24-,25-/m0/s1
InChIKeyFNQCDBBIWXCSFD-VURRPJPOSA-N
Species of MetaboliteComponentSourceComments
Macaca fascicularis (ncbitaxon:9541) blood plasma (BTO:0000131) MetaboLights (MTBLS5005)
ChEBI Ontology
Outgoing Relation(s)
19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol (CHEBI:194566) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1S,2R,6R,7S,8R,10S,12R,13S)-8,12-dihydroxy-12-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadecanyl]methyl 3-methylbutanoate
Manual XrefsDatabases
24846781ChemSpider