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CHEBI:169638 - Melledonal B

ChEBI IDCHEBI:169638
ChEBI NameMelledonal B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H27ClO8
Net Charge0
Average Mass466.914
Monoisotopic Mass466.13945
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(O)cc(O)c(Cl)c3C)C[C@]21C
InChIInChI=1S/C23H27ClO8/c1-10-15(12(26)5-13(27)16(10)24)19(29)32-14-7-21(4)17-18(28)20(2,3)9-22(17,30)6-11(8-25)23(14,21)31/h5-6,8,14,17-18,26-28,30-31H,7,9H2,1-4H3/t14-,17-,18-,21-,22+,23+/m1/s1
InChIKeyHAJBXIZSTZMKOC-VBBGSEJHSA-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 B (CHEBI:169638) is a benzoate ester (CHEBI:36054)
Melledonal B (CHEBI:169638) 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] 3-chloro-4,6-dihydroxy-2-methylbenzoate