Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43929
Common Name:	Metenamine
Systematic Name:	1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane
Synonyms:	[PubChem Synonyms]
Exact Mass:	140.1062 (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:	C6H12N4
InChIKey:	VKYKSIONXSXAKP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Triazinanes [C0002693]
ClassyFire subclass:	1,3,5-triazinanes [C0002798]
ClassyFire direct parent:	1,3,5-triazinanes [C0002798]
Massbank MS spectra:	View MS spectra
SMILES:	C1N2CN3CN1CN(C2)C3
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4101
CHEBI ID:	6824
HMDB ID:	HMDB0029598
Chemspider ID:	3959
Plant Metabolite Hub(Pmhub):	MS000002543

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	115.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	12.96 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	-1.02
Molar Refractivity:	36.56
Fraction sp3 Carbons:	1.00
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