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Showing metabocard for Metenamine (HMDB0029598)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:23 UTC
Update Date2023-02-21 17:18:51 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029598 (Metenamine)

  Mrv1652305271900202D          

 10 12  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
 10  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  8  4  1  0  0  0  0
  7  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029598 (Metenamine)

HMDB0029598
     RDKit          3D
Metenamine
 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.6467   -0.2973   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.8205   -0.7606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.3035   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -0.5859   -0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.6525   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.1385    0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.2956    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.7653    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.6152    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    0.2390    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.8096   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    0.0190    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.2055   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.1511   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -2.0901    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -2.4912   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.9156    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.2221    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    2.3867   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    2.1180    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.3884    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.1210   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6  1  1  0
  9  2  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0029598 (Metenamine)

  Mrv1652305271900202D          

 10 12  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
 10  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  8  4  1  0  0  0  0
  7  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029598

> <DATABASE_NAME>
hmdb

> <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_KEY>
VKYKSIONXSXAKP-UHFFFAOYSA-N

> <FORMULA>
C6H12N4

> <MOLECULAR_WEIGHT>
140.1863

> <EXACT_MASS>
140.106196404

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.252881306614109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
0.39213385666666695

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.87696536708769

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
36.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029598 (Metenamine)

HMDB0029598
     RDKit          3D
Metenamine
 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.6467   -0.2973   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.8205   -0.7606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.3035   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -0.5859   -0.8665 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.6525   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.1385    0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -0.2956    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.7653    1.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.6152    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    0.2390    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1119   -0.8096   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776    0.0190    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.2055   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.1511   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -2.0901    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -2.4912   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.9156    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.2221    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    2.3867   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    2.1180    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -0.3884    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.1210   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6  1  1  0
  9  2  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0029598 (Metenamine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.590  -3.096   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.056  -2.318   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.429  -0.225   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.802  -2.318   0.000  0.00  0.00           N+0
CONECT    1    7    8                                                       
CONECT    2    9    7                                                       
CONECT    3    7   10                                                       
CONECT    4    9    8                                                       
CONECT    5   10    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    3    2                                                  
CONECT    8    1    5    4                                                  
CONECT    9    2    4    6                                                  
CONECT   10    5    3    6                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   24    0
END
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3D PDB for HMDB0029598 (Metenamine)

COMPND    HMDB0029598
HETATM    1  C1  UNL     1      -1.647  -0.297  -0.263  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.903   0.821  -0.761  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.168   0.304  -1.608  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.051  -0.586  -0.867  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.345  -1.652  -0.211  1.00  0.00           C  
HETATM    6  N3  UNL     1      -0.777  -1.139   0.517  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.236  -0.296   1.591  1.00  0.00           C  
HETATM    8  N4  UNL     1       0.603   0.765   1.045  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.280   1.615   0.265  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.645   0.239   0.193  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.112  -0.810  -1.116  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.478   0.019   0.407  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.808   1.205  -1.841  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.263  -0.151  -2.499  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.050  -2.090   0.545  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.082  -2.491  -0.884  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.295  -0.916   2.325  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.134   0.222   2.023  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.327   2.387  -0.230  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.015   2.118   0.923  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.347  -0.388   0.741  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.123   1.121  -0.297  1.00  0.00           H  
CONECT    1    2    6   11   12
CONECT    2    3    9
CONECT    3    4   13   14
CONECT    4    5   10
CONECT    5    6   15   16
CONECT    6    7
CONECT    7    8   17   18
CONECT    8    9   10
CONECT    9   19   20
CONECT   10   21   22
END
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SMILES for HMDB0029598 (Metenamine)

C1N2CN3CN1CN(C2)C3
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INCHI for HMDB0029598 (Metenamine)

InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
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
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available126.842http://allccs.zhulab.cn/database/detail?ID=AllCCS00001005
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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.. .