Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56497
Common Name:	N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine
Systematic Name:	N(5)-(N-hydroxycarbamimidoyl)-L-ornithine;N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine
Synonyms:	N-OMEGA-HYDROXY-L-ARGININE [PubChem Synonyms]
Exact Mass:	190.1066 (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:	C6H14N4O3
InChIKey:	FQWRAVYMZULPNK-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:	Alpha amino acids [C0002404]
SMILES:	C(C[C@@H](C(=O)O)N)CNC(=N)NO
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123895
CHEBI ID:	43088
HMDB ID:	HMDB0004224
Plant Metabolite Hub(Pmhub):	MS000018926

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	177.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	131.46 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	3
logP:	-0.58
Molar Refractivity:	46.36
Fraction sp3 Carbons:	0.67
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