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CHEBI:169706 - Melleolide B

ChEBI IDCHEBI:169706
ChEBI NameMelleolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H32O7
Net Charge0
Average Mass432.513
Monoisotopic Mass432.21480
SMILESCOc1cc(C)c(C(=O)OC2CC3(C)C4C(C=C(CO)C23O)CC(C)(C)C4O)c(O)c1
InChIInChI=1S/C24H32O7/c1-12-6-15(30-5)8-16(26)18(12)21(28)31-17-10-23(4)19-13(9-22(2,3)20(19)27)7-14(11-25)24(17,23)29/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3
InChIKeyNHDJKXOHRUHQHG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Armillaria (ncbitaxon:47424) - DOI (10.1016/S0031-9422(00)85503-X)
ChEBI Ontology
Outgoing Relation(s)
Melleolide B (CHEBI:169706) is a benzoate ester (CHEBI:36054)
Melleolide B (CHEBI:169706) is a sesquiterpenoid (CHEBI:26658)
IUPAC Names 
[2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
[(2R,2aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Manual XrefsDatabases
35014661ChemSpider
HMDB0038787HMDB