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

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ChEBI Name 13-Hydroxy-5'-O-methylmelledonal
ChEBI ID CHEBI:168896
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H30O9
Net Charge 0
Average Mass 462.495
Monoisotopic Mass 462.18898
InChI InChI=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
InChIKey GEZFFZYSQRTAPC-UHFFFAOYSA-N
SMILES OC12C(C3C(O)(CC(C3O)(CO)C)C=C1C=O)(CC2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
35014037 ChemSpider
HMDB0035864 HMDB
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