Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37154
Common Name:	Pyridoxine
Systematic Name:	4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
RefMet Name:	Pyridoxine
Synonyms:	[PubChem Synonyms]
Exact Mass:	169.0739 (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:	C8H11NO3
InChIKey:	LXNHXLLTXMVWPM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridoxines [C0001948]
ClassyFire direct parent:	Pyridoxines [C0001948]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(c(CO)c(cn1)CO)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:	1054
CHEBI ID:	16709
HMDB ID:	HMDB0000239
KEGG ID:	C00314
Chemspider ID:	1025
METLIN ID:	5245
BMRB ID:	bmse000288
MetaCyc ID:	PYRIDOXINE
NP-MRD ID(NMR):	NP0001128
EPA CompTox DB:	DTXCID903541
Plant Metabolite Hub(Pmhub):	MS000000478

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	153.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.58 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.08
Molar Refractivity:	42.48
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