Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53092
Common Name:	Coprine
Systematic Name:	N-(1-hydroxycyclopropyl)-L-glutamine
RefMet Name:	Coprine
Synonyms:	(2S)-2,5-diamino-5-oxopentanoic acid; Coprine; L-coprine; N(5)-(1-hydroxycyclopropyl)-L-glutamine [PubChem Synonyms]
Exact Mass:	202.0954 (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:	C8H14N2O4
InChIKey:	OEEZRBUCLFMTLD-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:	Glutamine and derivatives [C0004315]
SMILES:	C(CC(=O)NC1(CC1)O)[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	108079
CHEBI ID:	3875
HMDB ID:	HMDB0034266
KEGG ID:	C08271
Plant Metabolite Hub(Pmhub):	MS000019795

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	186.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.65 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	-0.65
Molar Refractivity:	48.20
Fraction sp3 Carbons:	0.75
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