Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42575
Common Name:	6R-Tetrahydrofolic acid
Systematic Name:	(2S)-2-[(4-{[(6R)(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
RefMet Name:	6R-THF
Synonyms:	6R-Tetrahydrofolic acid; Tetrahydrofolic acid [PubChem Synonyms]
Exact Mass:	445.1710 (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:	C19H23N7O6
InChIKey:	MSTNYGQPCMXVAQ-NEPJUHHUSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pteridines and derivatives
ClassyFire subclass:	Pterins and derivatives
ClassyFire direct parent:	Tetrahydrofolic acids
SMILES:	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@@H]1CNc2c(c(=O)[nH]c(N)n2)N1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135415876
CHEBI ID:	166569
HMDB ID:	HMDB0243631
KEGG ID:	C00101
Chemspider ID:	82572
Plant Metabolite Hub(Pmhub):	MS000016798

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