Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51268
Common Name:	Arginine phosphate
Systematic Name:	N(omega)-phosphono-L-arginine
RefMet Name:	Arginine phosphate
Synonyms:	Phospho-L-arginine; L-Arginine phosphate [PubChem Synonyms]
Exact Mass:	254.0780 (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:	C6H15N4O5P
InChIKey:	CCTIOCVIZPCTGO-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]
Massbank MS spectra:	View MS spectra
SMILES:	C(C[C@@H](C(=O)O)N)CNC(=N)NP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92150
CHEBI ID:	18412
HMDB ID:	HMDB0029438
Plant Metabolite Hub(Pmhub):	MS000009739

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	214.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	168.76 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	5
logP:	-0.70
Molar Refractivity:	56.48
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