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CHEBI:223789 - Aspernigrin D

ChEBI IDCHEBI:223789
ChEBI NameAspernigrin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC33H32N2O8
Net Charge0
Average Mass584.625
Monoisotopic Mass584.21587
SMILESCOC(=O)[C@@H](C)CC(=O)NC(=O)c1cn([C@@H](Cc2ccccc2)c2cc(OC)cc(=O)o2)c(Cc2ccccc2)cc1=O
InChIInChI=1S/C33H32N2O8/c1-21(33(40)42-3)14-30(37)34-32(39)26-20-35(24(17-28(26)36)15-22-10-6-4-7-11-22)27(16-23-12-8-5-9-13-23)29-18-25(41-2)19-31(38)43-29/h4-13,17-21,27H,14-16H2,1-3H3,(H,34,37,39)/t21-,27-/m0/s1
InChIKeyJPEFGJBPMMMOHN-IDISGSTGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (26711143)
ChEBI Ontology
Outgoing Relation(s)
Aspernigrin D (CHEBI:223789) is a 2-pyranones (CHEBI:75885)
Aspernigrin D (CHEBI:223789) is a aromatic ether (CHEBI:35618)
IUPAC Name 
methyl (2S)-4-[[6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate
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58196439ChemSpider