Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52570
Common Name:	Phosphinothricin
Systematic Name:	2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
RefMet Name:	Phosphinothricin
Synonyms:	3-Amino-3-carboxypropylmethylphosphinic acid; DL-2-Amino-4-(methylphosphino)butanoic acid; glufosinate [PubChem Synonyms]
Exact Mass:	181.0504 (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:	C5H12NO4P
InChIKey:	IAJOBQBIJHVGMQ-UHFFFAOYSA-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:	CP(=O)(CCC(C(=O)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4794
CHEBI ID:	142851
HMDB ID:	HMDB0252799
KEGG ID:	C05042
Plant Metabolite Hub(Pmhub):	MS000018440

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	158.41 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.62 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.43
Molar Refractivity:	41.71
Fraction sp3 Carbons:	0.80
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