Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37868
Common Name:	Pyridoxamine 5'-phosphate
Systematic Name:	{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid
RefMet Name:	Pyridoxamine 5'-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	248.0562 (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:	C8H13N2O5P
InChIKey:	ZMJGSOSNSPKHNH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridoxamines [C0001966]
ClassyFire direct parent:	Pyridoxamine 5'-phosphates [C0004259]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(c(CN)c(cn1)COP(=O)(O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1053
CHEBI ID:	18335
HMDB ID:	HMDB0001555
KEGG ID:	C00647
Chemspider ID:	1024
BMRB ID:	bmse000131
MetaCyc ID:	PYRIDOXAMINE-5P
NP-MRD ID(NMR):	NP0000927
Plant Metabolite Hub(Pmhub):	MS000000477

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	201.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	125.90 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	0.50
Molar Refractivity:	55.09
Fraction sp3 Carbons:	0.38
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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