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CHEBI:173236 - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)

ChEBI IDCHEBI:173236
ChEBI Name7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O9
Net Charge0
Average Mass494.581
Monoisotopic Mass494.25158
SMILESCCC(C)CC(=O)OC1C=C2C(COC(=O)CC(C)(C)O)=COC(OC(=O)CC(C)C)C2C12CO2
InChIInChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3
InChIKeyOOOMMEPVIHNIQK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) (CHEBI:173236) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate
Manual XrefsDatabases
HMDB0033655HMDB
35013652ChemSpider