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
RefMet Name:	Metenamine
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
ClassyFire class:	Triazinanes
ClassyFire subclass:	1,3,5-triazinanes
ClassyFire direct parent:	1,3,5-triazinanes
Massbank MS spectra:	View MS spectra
SMILES:	C1N2CN3CN1CN(C2)C3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4101
CHEBI ID:	6824
HMDB ID:	HMDB0029598
Chemspider ID:	3959
EPA CompTox DB:	DTXCID00692
Plant Metabolite Hub(Pmhub):	MS000002543

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.