Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38343
Common Name:	N-Formyl-L-glutamic acid
Systematic Name:	(2S)-2-formamidopentanedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	175.0481 (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:	C6H9NO5
InChIKey:	ADZLWSMFHHHOBV-BYPYZUCNSA-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)NC=O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439376
CHEBI ID:	48309
HMDB ID:	HMDB0003470
KEGG ID:	C01045
Chemspider ID:	388496
METLIN ID:	6939
Plant Metabolite Hub(Pmhub):	MS000017069

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	159.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.70 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	-0.66
Molar Refractivity:	38.01
Fraction sp3 Carbons:	0.50
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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