Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50198
Common Name:	5-formimidoyltetrahydrofolic acid
Systematic Name:	N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
RefMet Name:	5-Formimidoyl-THF
Synonyms:	5-formimidoyltetrahydrofolate [PubChem Synonyms]
Exact Mass:	472.1819 (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:	C20H24N8O6
InChIKey:	YCWUVLPMLLBDCU-STQMWFEESA-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)N1C=N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135398659
CHEBI ID:	15639
HMDB ID:	HMDB0001534
KEGG ID:	C00664
MetaCyc ID:	CPD-671
Plant Metabolite Hub(Pmhub):	MS000016929

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	410.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	226.62 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	8
logP:	1.61
Molar Refractivity:	125.55
Fraction sp3 Carbons:	0.30
sp3 Carbons:	6

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.