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CHEBI:215549 - Botryaloic acid acetate

ChEBI IDCHEBI:215549
ChEBI NameBotryaloic acid acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H26O6
Net Charge0
Average Mass326.389
Monoisotopic Mass326.17294
SMILESCC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C(=O)O
InChIInChI=1S/C17H26O6/c1-9-6-12(23-10(2)19)13-15(3,4)8-16(5,14(20)21)17(13,22)11(9)7-18/h7,9,11-13,22H,6,8H2,1-5H3,(H,20,21)/t9-,11+,12+,13+,16-,17-/m1/s1
InChIKeyOGANGEPKFAUGDC-MYFMSEKESA-N
Species of MetaboliteComponentSourceComments
Botrytis cinerea (ncbitaxon:40559) - DOI (10.1039/p19800000741)
ChEBI Ontology
Outgoing Relation(s)
Botryaloic acid acetate (CHEBI:215549) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(1S,3aR,4S,6R,7S,7aS)-4-acetyloxy-7-ormyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid
Manual XrefsDatabases
78443493ChemSpider