CHEBI:185238 - 5'-O-Methylmelledonal

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 5'-O-Methylmelledonal
ChEBI ID CHEBI:185238
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H30O8
Net Charge 0
Average Mass 446.496
Monoisotopic Mass 446.19407
InChI InChI=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
InChIKey PETDNGRBYPTDNI-QSNWBFGMSA-N
SMILES O[C@@]12[C@@]([C@@]3([C@@](O)(CC([C@@H]3O)(C)C)C=C1C=O)[H])(C[C@H]2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
159527 ChemSpider
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Registry Number Type Source
112471-07-5 CAS Registry Number ChemIDplus