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CHEBI:202781 - Aspernigrin C

ChEBI IDCHEBI:202781
ChEBI NameAspernigrin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H30N2O8
Net Charge0
Average Mass570.598
Monoisotopic Mass570.20022
SMILESCOc1cc([C@H](Cc2ccccc2)n2cc(C(=O)NC(=O)C[C@H](C)C(=O)O)c(=O)cc2Cc2ccccc2)oc(=O)c1
InChIInChI=1S/C32H30N2O8/c1-20(32(39)40)13-29(36)33-31(38)25-19-34(23(16-27(25)35)14-21-9-5-3-6-10-21)26(15-22-11-7-4-8-12-22)28-17-24(41-2)18-30(37)42-28/h3-12,16-20,26H,13-15H2,1-2H3,(H,39,40)(H,33,36,38)/t20-,26-/m0/s1
InChIKeyFWBIJYAFBSWBPA-FNZWTVRRSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (26711143)
ChEBI Ontology
Outgoing Relation(s)
Aspernigrin C (CHEBI:202781) is a 2-pyranones (CHEBI:75885)
Aspernigrin C (CHEBI:202781) is a aromatic ether (CHEBI:35618)
IUPAC Name 
(2S)-4-[[6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoic acid
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