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CHEBI:218268 - Aspergilate B

ChEBI IDCHEBI:218268
ChEBI NameAspergilate B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC16H22O7
Net Charge0
Average Mass326.345
Monoisotopic Mass326.13655
SMILESCCO[C@H](C[C@@H](OC)C(=O)OC)c1c(O)ccc(C(C)=O)c1O
InChIInChI=1S/C16H22O7/c1-5-23-12(8-13(21-3)16(20)22-4)14-11(18)7-6-10(9(2)17)15(14)19/h6-7,12-13,18-19H,5,8H2,1-4H3/t12-,13-/m1/s1
InChIKeyCKUUCYLYLUWADU-CHWSQXEVSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (30385400)
ChEBI Ontology
Outgoing Relation(s)
Aspergilate B (CHEBI:218268) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
methyl (2R,4R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-ethoxy-2-methoxybutanoate