Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70181
Common Name:	Vulgaxanthin-II
Systematic Name:	(2S)-4-[(E)-2-[[(1S)-1,3-dicarboxypropyl]amino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
RefMet Name:	Vulgaxanthin-II
Synonyms:	C08569; AC1NQY79 [PubChem Synonyms]
Exact Mass:	340.0907 (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:	C14H16N2O8
InChIKey:	HWOAHVAPMFFSAN-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:	Glutamic acid and derivatives [C0004323]
SMILES:	C(CC(=O)O)[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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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