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CHEBI:169885 - Melleolide M

ChEBI IDCHEBI:169885
ChEBI NameMelleolide M
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H29ClO7
Net Charge0
Average Mass452.931
Monoisotopic Mass452.16018
SMILES[H][C@]12[C@@H](O)C(C)(C)C[C@@]1([H])C=C(CO)[C@]1(O)[C@H](OC(=O)c3c(O)cc(O)c(Cl)c3C)C[C@]21C
InChIInChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1
InChIKeyPBSFHHQIJGTBQH-NDVLAHOZSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Melleolide M (CHEBI:169885) is a benzoate ester (CHEBI:36054)
Melleolide M (CHEBI:169885) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,2aS,4aS,7R,7aS,7bR)-2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
Manual XrefsDatabases
8941403ChemSpider