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CHEBI:169110 - Melledonal A

ChEBI IDCHEBI:169110
ChEBI NameMelledonal A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O8
Net Charge0
Average Mass432.469
Monoisotopic Mass432.17842
SMILES[H][C@]12[C@@H](O)C(C)(C)C[C@@]1(O)C=C(C=O)[C@]1(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)C[C@]21C
InChIInChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1
InChIKeyBYWJNFQCWYEWHX-KLMFUOAUSA-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)
Melledonal A (CHEBI:169110) is a benzoate ester (CHEBI:36054)
Melledonal A (CHEBI:169110) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(2R,2aS,4aR,7R,7aS,7bR)-3-ormyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
165547ChemSpider
Registry NumbersSources
CAS:103847-15-0ChemIDplus