Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49918
Common Name:	N2-succinyl-L-glutamic acid
Systematic Name:	(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanedioic acid
RefMet Name:	N2-Succinylglutamate
Synonyms:	(2S)-2-(3-carboxypropanoylamino)glutaric acid; N2-succinyl-L-glutamate; N2-succinylglutamate [PubChem Synonyms]
Exact Mass:	247.0692 (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:	C9H13NO7
InChIKey:	JCNBNOQGFSXOML-YFKPBYRVSA-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:	OC(=O)CCC(=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:	440847
CHEBI ID:	48957
KEGG ID:	C05931
Plant Metabolite Hub(Pmhub):	MS000018924

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	226.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	141.00 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	-0.43
Molar Refractivity:	53.82
Fraction sp3 Carbons:	0.56
sp3 Carbons:	5

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