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CHEBI:168896 - 13-Hydroxy-5'-O-methylmelledonal

ChEBI IDCHEBI:168896
ChEBI Name13-Hydroxy-5'-O-methylmelledonal
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O9
Net Charge0
Average Mass462.495
Monoisotopic Mass462.18898
SMILESCOc1cc(C)c(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)c(O)c1
InChIInChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3
InChIKeyGEZFFZYSQRTAPC-UHFFFAOYSA-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)
13-Hydroxy-5'-O-methylmelledonal (CHEBI:168896) is a benzoate ester (CHEBI:36054)
13-Hydroxy-5'-O-methylmelledonal (CHEBI:168896) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[3-ormyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Manual XrefsDatabases
35014037ChemSpider
HMDB0035864HMDB