Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70180
Common Name:	Vulgaxanthin-I
Systematic Name:	(2S)-4-[(E)-2-[[(1S)-4-amino-1-carboxy-4-oxo-butyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
RefMet Name:	Vulgaxanthin-I
Synonyms:	AC1NQY76; C08568 [PubChem Synonyms]
Exact Mass:	339.1067 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H17N3O7
InChIKey:	AVPNZDGHYJHSHV-PVXSWLFQSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Glutamine and derivatives [C0004315]
SMILES:	C(CC(=O)N)[C@@H](C(=O)O)N/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135809745
HMDB ID:	HMDB0029840
KEGG ID:	C08568
Plant Metabolite Hub(Pmhub):	MS000020020

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y