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CHEBI:201358 - Secopenicillide A

ChEBI IDCHEBI:201358
ChEBI NameSecopenicillide A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O8
Net Charge0
Average Mass446.496
Monoisotopic Mass446.19407
SMILESCOC(=O)c1c(Oc2c(O)cc(C)cc2CO)ccc([C@H](CC(C)C)OC(C)=O)c1OC
InChIInChI=1S/C24H30O8/c1-13(2)9-20(31-15(4)26)17-7-8-19(21(23(17)29-5)24(28)30-6)32-22-16(12-25)10-14(3)11-18(22)27/h7-8,10-11,13,20,25,27H,9,12H2,1-6H3/t20-/m0/s1
InChIKeyNJXVRZXVQCMDTL-FQEVSTJZSA-N
Species of MetaboliteComponentSourceComments
Penicillium simplicissimum (ncbitaxon:69488) - PubMed (29435879)
ChEBI Ontology
Outgoing Relation(s)
Secopenicillide A (CHEBI:201358) is a aromatic ether (CHEBI:35618)
IUPAC Name 
methyl 3-[(1S)-1-acetyloxy-3-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoate
Manual XrefsDatabases
78440861ChemSpider