CHEBI:202781 - Aspernigrin C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Aspernigrin C
ChEBI ID CHEBI:202781
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H30N2O8
Net Charge 0
Average Mass 570.598
Monoisotopic Mass 570.20022
InChI InChI=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
InChIKey FWBIJYAFBSWBPA-FNZWTVRRSA-N
SMILES O=C1OC(=CC(=C1)OC)[C@@H](N2C(=CC(=O)C(=C2)C(=O)NC(=O)C[C@@H](C(=O)O)C)CC3=CC=CC=C3)CC4=CC=CC=C4
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
58196438 ChemSpider
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