Hmdb loader

Showing metabocard for Metamitron (HMDB0254501)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:50:15 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254501
Secondary Accession NumbersNone
Metabolite Identification
Common NameMetamitron
Descriptionmetamitron, also known as goltix, belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4. metamitron is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Metamitron is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metamitron is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254501 (Metamitron)


  Mrv1572004191602142D          

 15 16  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0254501 (Metamitron)

HMDB0254501
     RDKit          3D
METAMITRON
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.0823   -0.3150   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.2550   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.9776   -1.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -0.9426   -1.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.2088   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.2380   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -1.4213   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.4398   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.2827    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.8994    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    0.9243    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    0.5293    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.2240    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.5015    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.2384    1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982    0.3645   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.3377   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.0146   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.3314   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -2.3696   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -0.2989    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114    1.8127    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.8509    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    2.2736    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.7852    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0254501 (Metamitron)


  Mrv1572004191602142D          

 15 16  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254501

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C(C(=O)N1N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3

> <INCHI_KEY>
VHCNQEUWZYOAEV-UHFFFAOYSA-N

> <FORMULA>
C10H10N4O

> <MOLECULAR_WEIGHT>
202.217

> <EXACT_MASS>
202.085460958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48600444264922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.44443946466666673

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.784857829121433

> <JCHEM_POLAR_SURFACE_AREA>
71.05

> <JCHEM_REFRACTIVITY>
56.64210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metamitron

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254501 (Metamitron)

HMDB0254501
     RDKit          3D
METAMITRON
 25 26  0  0  0  0  0  0  0  0999 V2000
   -4.0823   -0.3150   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -0.2550   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -0.9776   -1.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -0.9426   -1.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.2088   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -0.2380   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -1.4213   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.4398   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.2827    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.8994    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    0.9243    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    0.5293    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.2240    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.5015    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.2384    1.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982    0.3645   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -1.3377   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.0146   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.3314   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -2.3696   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -0.2989    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114    1.8127    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.8509    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    2.2736    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.7852    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0254501 (Metamitron)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.002   9.240   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1   12   14                                                  
CONECT    8    5    6    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   14   15                                                  
CONECT   11   14                                                            
CONECT   12    7   13                                                       
CONECT   13    9   12                                                       
CONECT   14    7   10   11                                                  
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0254501 (Metamitron)

COMPND    HMDB0254501
HETATM    1  C1  UNL     1      -4.082  -0.315  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.602  -0.255  -0.582  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.801  -0.978  -1.387  1.00  0.00           N  
HETATM    4  N2  UNL     1      -0.495  -0.943  -1.206  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.080  -0.209  -0.242  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.530  -0.238  -0.125  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.250  -1.421  -0.186  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.623  -1.440  -0.074  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.352  -0.283   0.104  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.644   0.899   0.166  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.272   0.924   0.055  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.739   0.529   0.581  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.232   1.224   1.490  1.00  0.00           O  
HETATM   14  N3  UNL     1      -2.088   0.502   0.404  1.00  0.00           N  
HETATM   15  N4  UNL     1      -2.949   1.238   1.221  1.00  0.00           N  
HETATM   16  H1  UNL     1      -4.598   0.365  -0.103  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.478  -1.338  -0.707  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.303   0.015  -1.854  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.672  -2.331  -0.326  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.184  -2.370  -0.122  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.441  -0.299   0.192  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.211   1.813   0.305  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.710   1.851   0.102  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.847   2.274   1.364  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.753   0.785   1.739  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   24   25
END
Download

SMILES for HMDB0254501 (Metamitron)

CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
Download

INCHI for HMDB0254501 (Metamitron)

InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
GoltixChEBI
4-amino-3-Methyl-6-phenyl-1,2,4-triazin-5(4H)-oneMeSH
MetamitronMeSH
Chemical FormulaC10H10N4O
Average Molecular Weight202.217
Monoisotopic Molecular Weight202.085460958
IUPAC Name4-amino-3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one
Traditional Namemetamitron
CAS Registry NumberNot Available
SMILES
CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
InChI KeyVHCNQEUWZYOAEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,2,4-triazines
Direct Parent1,2,4-triazines
Alternative Parents
Substituents
  • 1,2,4-triazine
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.17ALOGPS
logP0.44ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)2.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.64 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.20730932474
DeepCCS[M-H]-138.81130932474
DeepCCS[M-2H]-172.55430932474
DeepCCS[M+Na]+147.22430932474
AllCCS[M+H]+144.432859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-146.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
METAMITRONCC1=NN=C(C(=O)N1N)C1=CC=CC=C13018.1Standard polar33892256
METAMITRONCC1=NN=C(C(=O)N1N)C1=CC=CC=C12046.9Standard non polar33892256
METAMITRONCC1=NN=C(C(=O)N1N)C1=CC=CC=C12208.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
METAMITRON,1TMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N[Si](C)(C)C2043.9Semi standard non polar33892256
METAMITRON,1TMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N[Si](C)(C)C1981.6Standard non polar33892256
METAMITRON,1TMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N[Si](C)(C)C3050.5Standard polar33892256
METAMITRON,2TMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N([Si](C)(C)C)[Si](C)(C)C1976.5Semi standard non polar33892256
METAMITRON,2TMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N([Si](C)(C)C)[Si](C)(C)C2127.5Standard non polar33892256
METAMITRON,2TMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N([Si](C)(C)C)[Si](C)(C)C2596.4Standard polar33892256
METAMITRON,1TBDMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N[Si](C)(C)C(C)(C)C2263.8Semi standard non polar33892256
METAMITRON,1TBDMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N[Si](C)(C)C(C)(C)C2180.0Standard non polar33892256
METAMITRON,1TBDMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N[Si](C)(C)C(C)(C)C3155.5Standard polar33892256
METAMITRON,2TBDMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2414.6Semi standard non polar33892256
METAMITRON,2TBDMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2502.9Standard non polar33892256
METAMITRON,2TBDMS,isomer #1CC1=NN=C(C2=CC=CC=C2)C(=O)N1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2769.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Metamitron GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1910000000-91c360b3b27bc03cc61c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metamitron GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 90V, Positive-QTOFsplash10-0udi-9700000000-9eb48288467d9eddb4cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 75V, Positive-QTOFsplash10-0udi-8900000000-63f720cec23c7cddd3702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 60V, Positive-QTOFsplash10-0fb9-1910000000-80e4d57dfa1f5af9b3752021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 75V, Positive-QTOFsplash10-0ufr-2900000000-c3b4f504834e4f8d847a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 90V, Negative-QTOFsplash10-014i-0900000000-65eec74b93e245378edf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 45V, Positive-QTOFsplash10-0ufr-0890000000-fd6dc5f315513eeb02142021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 30V, Positive-QTOFsplash10-0udi-0090000000-e82fd85b4744362799c62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 60V, Negative-QTOFsplash10-014i-0900000000-1ff0a9cca1f6ef77b1322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 60V, Positive-QTOFsplash10-0fb9-1910000000-b97cdd92a98c8e118d1f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 75V, Positive-QTOFsplash10-0ufr-2900000000-6e6dc62fdb9ee675fd532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 15V, Positive-QTOFsplash10-0udi-0090000000-346d503aa5e3bd5ac64e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 15V, Positive-QTOFsplash10-0udi-0090000000-b9918411adbcc397ab902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 35V, Positive-QTOFsplash10-00b9-0900000000-9c499740aceffd050e9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 90V, Positive-QTOFsplash10-0udi-3900000000-328c6097489c8eceeab22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 55V, Positive-QTOFsplash10-00b9-0900000000-6b0236661c3cfe60299d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 35V, Positive-QTOFsplash10-0udi-0970000000-070d19942ed492e1133f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 30V, Positive-QTOFsplash10-0udi-0090000000-ac423251b639ac7606b72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 55V, Positive-QTOFsplash10-0fb9-0920000000-5b1c07fdc880d70a82342021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Metamitron 80V, Positive-QTOFsplash10-0udi-2900000000-2bc7f6d54a1c7e8d37e22021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metamitron 10V, Positive-QTOFsplash10-0udi-0090000000-90a1dcea7e5848b5f5342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metamitron 20V, Positive-QTOFsplash10-0udi-1490000000-05adedcb342d6e3a4c472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metamitron 40V, Positive-QTOFsplash10-0006-9600000000-b1c03b237e41c4f69a5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metamitron 10V, Negative-QTOFsplash10-0udi-0390000000-3c931afcd8470f4268362016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metamitron 20V, Negative-QTOFsplash10-00di-1900000000-2e72070420310cb858452016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metamitron 40V, Negative-QTOFsplash10-066u-6900000000-435e0590d8b66386aa2d2016-08-04Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC10930
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38854
PDB IDNot Available
ChEBI ID6791
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]