Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78527
Common Name:	4-Deoxypyridoxine 5'-phosphate
Systematic Name:	(5-hydroxy-4,6-dimethyl-3-pyridyl)methyl dihydrogen phosphate
RefMet Name:	4-Deoxypyridoxine 5'-phosphate
Synonyms:	4'-Deoxypyridoxine phosphate [PubChem Synonyms]
Exact Mass:	233.0453 (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:	C8H12NO5P
InChIKey:	RBCOYOYDYNXAFA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Methylpyridines [C0004152]
SMILES:	Cc1c(cnc(C)c1O)COP(=O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	95687
Chemspider ID:	86377
EPA CompTox DB:	DTXCID90159435

Calculated physicochemical properties:

No data available

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