Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37725
Common Name:	Pyridoxine 5'-phosphate
Systematic Name:	{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
RefMet Name:	Pyridoxine 5'-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	249.0402 (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:	C8H12NO6P
InChIKey:	WHOMFKWHIQZTHY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridoxines [C0001948]
ClassyFire direct parent:	Pyridoxine-5'-phosphates [C0002753]
SMILES:	Cc1c(c(CO)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:	1055
CHEBI ID:	28803
HMDB ID:	HMDB0001319
KEGG ID:	C00627
Chemspider ID:	1026
METLIN ID:	6156
MetaCyc ID:	PYRIDOXINE-5P
Plant Metabolite Hub(Pmhub):	MS000016922

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	199.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	120.11 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	0.54
Molar Refractivity:	53.12
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