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CHEBI:209369 - methyl botryolate

ChEBI IDCHEBI:209369
ChEBI Namemethyl botryolate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H30O6
Net Charge0
Average Mass342.432
Monoisotopic Mass342.20424
SMILESCOC(=O)[C@H]1[C@H](C)C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(CO)[C@@]12O
InChIInChI=1S/C18H30O6/c1-10-7-12(24-11(2)20)14-16(3,4)8-17(5,9-19)18(14,22)13(10)15(21)23-6/h10,12-14,19,22H,7-9H2,1-6H3/t10-,12+,13-,14+,17-,18-/m1/s1
InChIKeyDZXAXKUHDLGMSG-KLUDYHNTSA-N
Species of MetaboliteComponentSourceComments
Botrytis cinerea (ncbitaxon:40559) - PubMed (10691704)
ChEBI Ontology
Outgoing Relation(s)
methyl botryolate (CHEBI:209369) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
methyl (3R,3aS,4S,5R,7S,7aR)-7-acetyloxy-3a-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
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24701417ChemSpider