Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37824
Common Name:	Pyridoxal 5'-phosphate
Systematic Name:	[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid
RefMet Name:	Pyridoxal 5'-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	247.0246 (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:	C8H10NO6P
InChIKey:	NGVDGCNFYWLIFO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridine carboxaldehydes [C0002212]
ClassyFire direct parent:	Pyridoxals and derivatives [C0000028]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(c(C=O)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:	1051
CHEBI ID:	18405
HMDB ID:	HMDB0001491
KEGG ID:	C00018
Chemspider ID:	1022
METLIN ID:	6275
BMRB ID:	bmse000111
MetaCyc ID:	PYRIDOXAL_PHOSPHATE
NP-MRD ID(NMR):	NP0001366
Plant Metabolite Hub(Pmhub):	MS000000897

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	196.71 Å3 molecule-1
Toplogical Polar Sufrace Area:	116.95 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	0.86
Molar Refractivity:	52.58
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

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