Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70171
Common Name:	Miraxanthin-II
Systematic Name:	4-[(E)-2-(1,2-dicarboxyethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
RefMet Name:	Miraxanthin-II
Synonyms:	AC1NQY6C; C08555 [PubChem Synonyms]
Exact Mass:	326.0750 (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:	C13H14N2O8
InChIKey:	OSKVCLRYEQLCLK-OWOJBTEDSA-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:	Aspartic acid and derivatives [C0004317]
SMILES:	C(=CNC(CC(=O)O)C(=O)O)/C1=CC(=NC(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:	135884165
CHEBI ID:	230760
KEGG ID:	C08555
EPA CompTox DB:	DTXCID601321352
Plant Metabolite Hub(Pmhub):	MS000020007

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	294.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	173.59 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	-0.10
Molar Refractivity:	76.17
Fraction sp3 Carbons:	0.31
sp3 Carbons:	4

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