Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67852
Common Name:	Isospaglumic acid
Systematic Name:	(2S)-2-[[(2R)-2-acetamido-3-carboxy-propanoyl]amino]pentanedioic acid
RefMet Name:	N-Acetyl-Asp-Glu
Synonyms:	N-Acetyl-aspartyl-glutamate; N-Acetyl-1-aspartylglutamic acid; Acide isospaglumique [French]; Acido isospaglumico [Spanish]; Acidum isospaglumicum [Latin] [PubChem Synonyms]
Exact Mass:	304.0907 (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:	C11H16N2O8
InChIKey:	OPVPGKGADVGKTG-NKWVEPMBSA-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:	Dipeptides [C0004830]
SMILES:	CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=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:	71120
CHEBI ID:	191259
HMDB ID:	HMDB0001067
KEGG ID:	C12270
Plant Metabolite Hub(Pmhub):	MS000005189

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	277.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	170.10 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	-1.03
Molar Refractivity:	67.32
Fraction sp3 Carbons:	0.55
sp3 Carbons:	6

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