Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50200
Common Name:	5-methyltetrahydrofolic acid
Systematic Name:	N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
RefMet Name:	5-Methyl-THF
Synonyms:	N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid; [(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate [PubChem Synonyms]
Exact Mass:	459.1866 (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:	C20H25N7O6
InChIKey:	ZNOVTXRBGFNYRX-STQMWFEESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Tetrahydrofolic acids [C0002954]
MoNA MS spectra:	View MS spectra
SMILES:	CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2c1c(=O)[nH]c(N)n2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398561
CHEBI ID:	15641
HMDB ID:	HMDB0001396
KEGG ID:	C00440
MetaCyc ID:	5-METHYL-THF
Plant Metabolite Hub(Pmhub):	MS000000234

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