Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37526
Common Name:	N10-Formyl-THF
Systematic Name:	(2S)-2-[(4-{N-[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]formamido}phenyl)formamido]pentanedioic acid
Synonyms:	[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-YUZLPWPTSA-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(CC1CNc2c(c(=O)nc(N)[nH]2)N1)C=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135450591
CHEBI ID:	15637
HMDB ID:	HMDB0000972
KEGG ID:	C00234
Chemspider ID:	109092
METLIN ID:	5912
MetaCyc ID:	10-FORMYL-THF
Plant Metabolite Hub(Pmhub):	MS000016024

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

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