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CHEBI:218275 - Aspergilate C

ChEBI IDCHEBI:218275
ChEBI NameAspergilate C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC16H22O7
Net Charge0
Average Mass326.345
Monoisotopic Mass326.13655
SMILESCCOC(=O)[C@@H](C[C@H](OC)c1c(O)ccc(C(C)=O)c1O)OC
InChIInChI=1S/C16H22O7/c1-5-23-16(20)13(22-4)8-12(21-3)14-11(18)7-6-10(9(2)17)15(14)19/h6-7,12-13,18-19H,5,8H2,1-4H3/t12-,13+/m0/s1
InChIKeyAYCQHRWRVMUNOZ-QWHCGFSZSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (30385400)
ChEBI Ontology
Outgoing Relation(s)
Aspergilate C (CHEBI:218275) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
ethyl (2R,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate