Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50196
Common Name:	10-formyltetrahydrofolic acid
Systematic Name:	N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamic acid
RefMet Name:	N10-Formyl-THF
Synonyms:	(6S)-10-HCO-H4folate; 10-FTHF; 10-formyltetrahydropteroylglutamic acid; N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid [PubChem Synonyms]
Exact Mass:	473.1659 (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:	C20H23N7O7
InChIKey:	AUFGTPPARQZWDO-YPMHNXCESA-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)N(C[C@H]1CNc2c(c(=O)[nH]c(N)n2)N1)C=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135398556
CHEBI ID:	15637
MetaCyc ID:	10-FORMYL-THF

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	407.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	219.84 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	9
logP:	1.15
Molar Refractivity:	122.83
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