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CHEBI:205865 - methyl 7alpha-acetoxydeacetylbotryoloate

ChEBI IDCHEBI:205865
ChEBI Namemethyl 7alpha-acetoxydeacetylbotryoloate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H30O7
Net Charge0
Average Mass358.431
Monoisotopic Mass358.19915
SMILESCOC(=O)[C@H]1[C@H](C)C[C@H](O)[C@H]2C(C)(C)[C@@H](OC(C)=O)[C@](C)(CO)[C@@]12O
InChIInChI=1S/C18H30O7/c1-9-7-11(21)13-16(3,4)15(25-10(2)20)17(5,8-19)18(13,23)12(9)14(22)24-6/h9,11-13,15,19,21,23H,7-8H2,1-6H3/t9-,11+,12-,13+,15-,17+,18-/m1/s1
InChIKeyLKOUBWVSURQBDA-WTXGEHBBSA-N
Species of MetaboliteComponentSourceComments
Daldinia concentrica (ncbitaxon:42361) - PubMed (19160523)
ChEBI Ontology
Outgoing Relation(s)
methyl 7alpha-acetoxydeacetylbotryoloate (CHEBI:205865) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
methyl (2R,3S,3aS,4S,5R,7S,7aR)-2-acetyloxy-3a,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,4,5,6,7,7a-hexahydroindene-4-carboxylate
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78441262ChemSpider