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CHEBI:185238 - 5'-O-Methylmelledonal

ChEBI IDCHEBI:185238
ChEBI Name5'-O-Methylmelledonal
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O8
Net Charge0
Average Mass446.496
Monoisotopic Mass446.19407
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(OC)cc3O)C[C@]21C
InChIInChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1
InChIKeyPETDNGRBYPTDNI-QSNWBFGMSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
5'-O-Methylmelledonal (CHEBI:185238) is a benzoate ester (CHEBI:36054)
5'-O-Methylmelledonal (CHEBI:185238) 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-hydroxy-4-methoxy-6-methylbenzoate
Manual XrefsDatabases
159527ChemSpider
Registry NumbersSources
CAS:112471-07-5ChemIDplus