Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:23 UTC
Update Date2021-10-13 06:01:37 UTC
HMDB IDHMDB0029598
Secondary Accession Numbers
  • HMDB29598
Metabolite Identification
Common NameMetenamine
DescriptionMetenamine, also known as hexamine or HMT, belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions. Metenamine is a drug which is used for prophylactic or suppressive treatment of frequently recurring urinary tract infections when long-term therapy is considered necessary. this drug is not used to treat infection and should only be used after appropriate eradication of infection with antimicrobial agents. Based on a literature review a small amount of articles have been published on Metenamine.
Structure
Data?1582753439
Synonyms
ValueSource
1,3,5,7-Tetraazatricyclo[3.3.1.1(3,7)]decaneChEBI
HexamethylenamineChEBI
Hexamethylene tetramineChEBI
HexamethylentetraminChEBI
HexamethylentetraminumChEBI
HexamineChEBI
HexaminumChEBI
HMTChEBI
HMTAChEBI
MetenaminaChEBI
MethenamineChEBI
MethenaminumChEBI
UritoneChEBI
UrotropinChEBI
1,3,5,7-TetraazaadamantaneHMDB
1,3,5,7-Tetraazatricyclo (3.3.1.1(3,7))decaneHMDB
1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decaneHMDB
1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane hydroiodideHMDB
1,3,5,7-Tetraazatricyclo[3.3.1.13,7 ]decaneHMDB
1,3,5,7-Tetraazatricyclo[3.3.1.1~3,7~]decaneHMDB
Aceto HMTHMDB
AminoformHMDB
AminoformaldehydeHMDB
AmmoformHMDB
AmmonioformaldehydeHMDB
AntihydralHMDB
CarinHMDB
CystaminHMDB
CystogenHMDB
DuirexolHMDB
e239HMDB
Ekagom HHMDB
EsametilentetraminaHMDB
Formaldehyde-ammonia 6:4HMDB
FormamineHMDB
ForminHMDB
Formin (heterocycle)HMDB
Formin (the heterocyclic compound)HMDB
Grasselerator 102HMDB
H.m.t.HMDB
Herax utsHMDB
HeterinHMDB
HEXHMDB
HexaHMDB
Hexa (vulcanization accelerator)HMDB
Hexa-flo-pulverHMDB
HexaformHMDB
HexaloidsHMDB
HexamethylamineHMDB
HexamethyleneamineHMDB
HexamethylenetetraamineHMDB
HexamethylenetetramineHMDB
Hexamethylenetetramine (aliphatic)HMDB
Hexamethylenetetramine, 8ciHMDB
Hexamethylenetetramine, acsHMDB
Hexamethylenetetramine-palladium chloride adductHMDB
HexamethylenetetraminumHMDB
HexamethylentetramineHMDB
Hexamine (heterocycle)HMDB
Hexamine silverHMDB
HexasanHMDB
HexilmethylenamineHMDB
MandelamineHMDB
MethaminHMDB
MethenaminHMDB
Methenamine silverHMDB
MetramineHMDB
NaphthamineHMDB
Natasol fast orange GR saltHMDB
Nocceler HHMDB
Preparation afHMDB
ResotropinHMDB
S 4 (Heterocycle)HMDB
Sanceler HHMDB
Silver methenamineHMDB
TetraazaadamantaneHMDB
UraminHMDB
UratrineHMDB
UrisolHMDB
Uro-phosphateHMDB
UrodeineHMDB
UrotropineHMDB
VesaloinHMDB
VesalvineHMDB
Vulkacit H 30HMDB
Vulkacit H30HMDB
XametrinHMDB
[16]-Adamazane, innHMDB
Methenamine, silverHMDB
Silver, hexamineHMDB
Silver, methenamineHMDB
Chemical FormulaC6H12N4
Average Molecular Weight140.1863
Monoisotopic Molecular Weight140.106196404
IUPAC Name1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane
Traditional Name1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane
CAS Registry Number100-97-0
SMILES
C1N2CN3CN1CN(C2)C3
InChI Identifier
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
InChI KeyVKYKSIONXSXAKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazinanes
Sub Class1,3,5-triazinanes
Direct Parent1,3,5-triazinanes
Alternative Parents
Substituents
  • 1,3,5-triazinane
  • Azacycle
  • Aminal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 250 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility449 mg/mL at 12 °CNot Available
LogP-4.150 (est)The Good Scents Company Information System
Experimental Spectral Properties

Experimental Collision Cross Sections

PredictorAdduct TypeData SourceCCS Value (Å2)Reference
AllCCS[M+H]+Not Available126.842http://allccs.zhulab.cn/database/detail?ID=AllCCS00001005
Predicted Molecular Properties
PropertyValueSource
Water Solubility766 g/LALOGPS
logP10(-1.4) g/LALOGPS
logP10(0.39) g/LChemAxon
logS10(0.74) g/LALOGPS
pKa (Strongest Basic)5.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.96 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.85931661259
DarkChem[M-H]-124.31331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Metenamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-37095c7b831e11e5eee22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metenamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9300000000-e762ea01823717c4bda92014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Metenamine LC-ESI-QQ , positive-QTOFsplash10-0006-0900000000-05c8e1598973350604432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metenamine LC-ESI-QQ , positive-QTOFsplash10-01ox-2900000000-86fe33e31cc8f7108c142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metenamine LC-ESI-QQ , positive-QTOFsplash10-01ti-9300000000-7eb44254c8cc65c09acd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metenamine LC-ESI-QQ , positive-QTOFsplash10-004i-9000000000-fd4edf8f48f9c42bca0c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metenamine LC-ESI-QQ , positive-QTOFsplash10-004l-9000000000-371b89c99afba49318482017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 10V, Positive-QTOFsplash10-0006-0900000000-fdd6b719cb07e41024422016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 20V, Positive-QTOFsplash10-0006-0900000000-fdd6b719cb07e41024422016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 40V, Positive-QTOFsplash10-0006-0900000000-fdd6b719cb07e41024422016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 10V, Negative-QTOFsplash10-000i-0900000000-4c20ce3a6256ce9cf8692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 20V, Negative-QTOFsplash10-000i-0900000000-4c20ce3a6256ce9cf8692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 40V, Negative-QTOFsplash10-000i-0900000000-4c20ce3a6256ce9cf8692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 10V, Negative-QTOFsplash10-000i-0900000000-df90583457c2770605002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 20V, Negative-QTOFsplash10-000i-0900000000-df90583457c2770605002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 40V, Negative-QTOFsplash10-000i-0900000000-df90583457c2770605002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 10V, Positive-QTOFsplash10-0006-0900000000-96b1ccc7b2dbac963a642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 20V, Positive-QTOFsplash10-0006-0900000000-96b1ccc7b2dbac963a642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metenamine 40V, Positive-QTOFsplash10-0006-0900000000-96b1ccc7b2dbac963a642021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06799
Phenol Explorer Compound IDNot Available
FooDB IDFDB000762
KNApSAcK IDNot Available
Chemspider ID3959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethenamine
METLIN IDNot Available
PubChem Compound4101
PDB IDNot Available
ChEBI ID6824
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1250041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .