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 [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Tetrahydrofolic acids [C0002954]
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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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	384.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	211.56 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	7
logP:	1.60
Molar Refractivity:	117.91
Fraction sp3 Carbons:	0.32
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG 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