Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37574
Common Name:	Dihydrofolic acid
Systematic Name:	(2S)-2-[(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
RefMet Name:	Dihydrofolic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	443.1553 (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:	C19H21N7O6
InChIKey:	OZRNSSUDZOLUSN-LBPRGKRZSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pteridines and derivatives [C0000109]
ClassyFire subclass:	Pterins and derivatives [C0000110]
ClassyFire direct parent:	Dihydrofolic acids and derivatives [C0002619]
SMILES:	c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC1=Nc2c(NC1)nc(N)[nH]c2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398604
CHEBI ID:	15633
HMDB ID:	HMDB0001056
KEGG ID:	C00415
Chemspider ID:	89228
METLIN ID:	5970
MetaCyc ID:	DIHYDROFOLATE
Plant Metabolite Hub(Pmhub):	MS000000345

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	381.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	211.89 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	8
logP:	1.61
Molar Refractivity:	117.08
Fraction sp3 Carbons:	0.26
sp3 Carbons:	5

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