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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:47:06 UTC

Update Date

2021-09-26 23:16:11 UTC

HMDB ID

HMDB0258940

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetroxoprim

Description

5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-diimine belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-diimine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetroxoprim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetroxoprim 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258940
     RDKit          3D
Tetroxoprim
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2030    1.6501   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.8569   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.5620   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.1608   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.8485   -0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -1.0281   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.6987   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -2.1593   -2.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.8328   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.8994   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.4504    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.6408    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -0.3594    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.3957    2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.5923    2.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0749    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    3.2273    1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.3544    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    0.1238   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.5426   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.7732    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.5656    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.1140    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5926    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.9369    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.2549   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    0.5580   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    1.8474   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.2825   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.1043   -2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.0464   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7532   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -3.0458   -4.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.2069   -3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -2.4485   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.4096    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -2.0221    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -0.0185    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.1721    3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    3.8254    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    1.6845   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.4689   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.4134    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.2329    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    1.0977    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.3966    3.1851 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  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
 19 20  2  3
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22  6  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END


  Mrv1652306031606222D          

 24 25  0  0  0  0            999 V2000
    5.7158   -3.3000    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
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  4  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258940

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)

> <INCHI_KEY>
WSWJIZXMAUYHOE-UHFFFAOYSA-N

> <FORMULA>
C16H22N4O4

> <MOLECULAR_WEIGHT>
334.376

> <EXACT_MASS>
334.164105204

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.043069710666245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-diimine

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.846165848333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.572371375882547

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.136419560731106

> <JCHEM_PKA_STRONGEST_BASIC>
6.18708244763935

> <JCHEM_POLAR_SURFACE_AREA>
108.68000000000002

> <JCHEM_REFRACTIVITY>
110.39950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piritrexin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258940
     RDKit          3D
Tetroxoprim
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2030    1.6501   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.8569   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.5620   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.1608   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.8485   -0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -1.0281   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.6987   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -2.1593   -2.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.8328   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.8994   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.4504    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.6408    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -0.3594    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.3957    2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.5923    2.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0749    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    3.2273    1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.3544    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    0.1238   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.5426   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.7732    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.5656    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.1140    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5926    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.9369    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.2549   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    0.5580   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    1.8474   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.2825   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.1043   -2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.0464   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7532   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -3.0458   -4.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.2069   -3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -2.4485   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.4096    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -2.0221    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -0.0185    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.1721    3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    3.8254    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    1.6845   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.4689   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.4134    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.2329    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    1.0977    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.3966    3.1851 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  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
 19 20  2  3
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22  6  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -4.001  -8.470   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    5   21                                                       
CONECT    5    4   24                                                       
CONECT    6   10   11                                                       
CONECT    7   10   12                                                       
CONECT    8   10   13                                                       
CONECT    9   11   19                                                       
CONECT   10    6    7    8                                                  
CONECT   11    6    9   15                                                  
CONECT   12    7   14   22                                                  
CONECT   13    8   14   23                                                  
CONECT   14   12   13   24                                                  
CONECT   15   11   17   20                                                  
CONECT   16   18   19   20                                                  
CONECT   17   15                                                            
CONECT   18   16                                                            
CONECT   19    9   16                                                       
CONECT   20   15   16                                                       
CONECT   21    1    4                                                       
CONECT   22    2   12                                                       
CONECT   23    3   13                                                       
CONECT   24    5   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0258940
HETATM    1  C1  UNL     1       5.203   1.650  -0.223  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.851   1.857  -0.151  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.143   1.562  -1.303  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.262   0.161  -1.771  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.833  -0.849  -0.912  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.564  -1.028  -0.405  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.661  -1.699  -1.213  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.050  -2.159  -2.486  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.077  -2.833  -3.260  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.617  -1.899  -0.737  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.998  -1.450   0.504  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.348  -1.641   1.043  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.074  -0.359   1.027  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.066   0.396   2.198  1.00  0.00           C  
HETATM   15  N1  UNL     1      -3.671   1.592   2.229  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.292   2.075   1.129  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.883   3.227   1.129  1.00  0.00           N  
HETATM   18  N3  UNL     1      -4.300   1.354   0.014  1.00  0.00           N  
HETATM   19  C13 UNL     1      -3.695   0.124  -0.063  1.00  0.00           C  
HETATM   20  N4  UNL     1      -3.774  -0.543  -1.158  1.00  0.00           N  
HETATM   21  C14 UNL     1      -0.057  -0.773   1.298  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.214  -0.566   0.843  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.151   0.114   1.654  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.823   0.593   2.933  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.665   1.937   0.768  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.621   2.255  -1.038  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.400   0.558  -0.326  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.073   1.847  -1.076  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.499   2.282  -2.102  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.717   0.104  -2.758  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.354  -0.046  -1.957  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.211  -3.753  -2.734  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.499  -3.046  -4.281  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.828  -2.207  -3.418  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.318  -2.448  -1.392  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.857  -2.410   0.406  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.298  -2.022   2.090  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.563  -0.018   3.060  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.673   2.172   3.102  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.902   3.825   1.975  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.765   1.685  -0.853  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.394  -1.469  -1.307  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.334  -0.413   2.270  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.847  -0.233   3.692  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.836   1.098   2.980  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.574   1.397   3.185  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8   10
CONECT    8    9
CONECT    9   32   33   34
CONECT   10   11   11   35
CONECT   11   12   21
CONECT   12   13   36   37
CONECT   13   14   14   19
CONECT   14   15   38
CONECT   15   16   39
CONECT   16   17   17   18
CONECT   17   40
CONECT   18   19   41
CONECT   19   20   20
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   24
CONECT   24   44   45   46
END

HMDB0258940
     RDKit          3D
Tetroxoprim
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.2030    1.6501   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    1.8569   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.5620   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    0.1608   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.8485   -0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639   -1.0281   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -1.6987   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -2.1593   -2.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.8328   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.8994   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -1.4504    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.6408    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -0.3594    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.3957    2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    1.5923    2.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.0749    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    3.2273    1.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    1.3544    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    0.1238   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.5426   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568   -0.7732    1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.5656    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    0.1140    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.5926    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.9369    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.2549   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    0.5580   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    1.8474   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.2825   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.1043   -2.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.0464   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7532   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -3.0458   -4.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -2.2069   -3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -2.4485   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.4096    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -2.0221    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -0.0185    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    2.1721    3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    3.8254    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    1.6845   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.4689   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.4134    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.2329    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    1.0977    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.3966    3.1851 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  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 18 19  1  0
 19 20  2  3
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22  6  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Piritrexin	MeSH
2,4-Diamino-5-(3,5-dimethoxy-4(2-methoxy ethoxy)benzyl)pyrimidine	MeSH

Chemical Formula

C₁₆H₂₂N₄O₄

Average Molecular Weight

334.376

Monoisotopic Molecular Weight

334.164105204

IUPAC Name

5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-diimine

Traditional Name

piritrexin

CAS Registry Number

Not Available

SMILES

COCCOC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1OC

InChI Identifier

InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)

InChI Key

WSWJIZXMAUYHOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Aminopyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258940)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.67	ALOGPS
logP	0.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	110.4 m³·mol⁻¹	ChemAxon
Polarizability	35.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.933	30932474
DeepCCS	[M-H]-	175.575	30932474
DeepCCS	[M-2H]-	208.46	30932474
DeepCCS	[M+Na]+	184.026	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.74 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9943 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1535.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	340.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	403.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	721.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	347.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	938.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	335.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	98.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetroxoprim	COCCOC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1OC	4376.1	Standard polar	33892256
Tetroxoprim	COCCOC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1OC	3110.2	Standard non polar	33892256
Tetroxoprim	COCCOC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1OC	3193.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetroxoprim,1TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N)C=C1OC	2881.8	Semi standard non polar	33892256
Tetroxoprim,1TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N)C=C1OC	2813.5	Standard non polar	33892256
Tetroxoprim,1TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N)C=C1OC	4760.8	Standard polar	33892256
Tetroxoprim,1TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2697.3	Semi standard non polar	33892256
Tetroxoprim,1TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2871.4	Standard non polar	33892256
Tetroxoprim,1TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	4739.1	Standard polar	33892256
Tetroxoprim,1TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2834.4	Semi standard non polar	33892256
Tetroxoprim,1TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2799.4	Standard non polar	33892256
Tetroxoprim,1TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N)C=C1OC	4835.0	Standard polar	33892256
Tetroxoprim,1TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2697.7	Semi standard non polar	33892256
Tetroxoprim,1TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2785.3	Standard non polar	33892256
Tetroxoprim,1TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	4770.7	Standard polar	33892256
Tetroxoprim,2TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2775.4	Semi standard non polar	33892256
Tetroxoprim,2TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	2794.8	Standard non polar	33892256
Tetroxoprim,2TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N)C=C1OC	4429.6	Standard polar	33892256
Tetroxoprim,2TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2928.9	Semi standard non polar	33892256
Tetroxoprim,2TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N)C=C1OC	2914.9	Standard non polar	33892256
Tetroxoprim,2TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N)C=C1OC	4477.4	Standard polar	33892256
Tetroxoprim,2TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2731.2	Semi standard non polar	33892256
Tetroxoprim,2TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	2879.5	Standard non polar	33892256
Tetroxoprim,2TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C)C=C1OC	4483.2	Standard polar	33892256
Tetroxoprim,2TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2758.9	Semi standard non polar	33892256
Tetroxoprim,2TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2902.3	Standard non polar	33892256
Tetroxoprim,2TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	4413.6	Standard polar	33892256
Tetroxoprim,2TMS,isomer #5	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2652.0	Semi standard non polar	33892256
Tetroxoprim,2TMS,isomer #5	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2907.7	Standard non polar	33892256
Tetroxoprim,2TMS,isomer #5	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	4446.4	Standard polar	33892256
Tetroxoprim,2TMS,isomer #6	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2750.4	Semi standard non polar	33892256
Tetroxoprim,2TMS,isomer #6	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2856.3	Standard non polar	33892256
Tetroxoprim,2TMS,isomer #6	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	4467.4	Standard polar	33892256
Tetroxoprim,3TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2882.3	Semi standard non polar	33892256
Tetroxoprim,3TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	2880.5	Standard non polar	33892256
Tetroxoprim,3TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N)C=C1OC	4106.8	Standard polar	33892256
Tetroxoprim,3TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2771.1	Semi standard non polar	33892256
Tetroxoprim,3TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	2887.9	Standard non polar	33892256
Tetroxoprim,3TMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]C2=N[Si](C)(C)C)C=C1OC	4140.2	Standard polar	33892256
Tetroxoprim,3TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2857.6	Semi standard non polar	33892256
Tetroxoprim,3TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2988.1	Standard non polar	33892256
Tetroxoprim,3TMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	4186.9	Standard polar	33892256
Tetroxoprim,3TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2764.1	Semi standard non polar	33892256
Tetroxoprim,3TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2892.9	Standard non polar	33892256
Tetroxoprim,3TMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	4082.5	Standard polar	33892256
Tetroxoprim,4TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2911.3	Semi standard non polar	33892256
Tetroxoprim,4TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	2877.3	Standard non polar	33892256
Tetroxoprim,4TMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C2=N[Si](C)(C)C)C=C1OC	3804.8	Standard polar	33892256
Tetroxoprim,1TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N)C=C1OC	3089.7	Semi standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N)C=C1OC	2949.2	Standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N)C=C1OC	4675.5	Standard polar	33892256
Tetroxoprim,1TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	2950.3	Semi standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	3059.3	Standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	4700.4	Standard polar	33892256
Tetroxoprim,1TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3013.8	Semi standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	2979.7	Standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	4674.6	Standard polar	33892256
Tetroxoprim,1TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2937.7	Semi standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	2967.5	Standard non polar	33892256
Tetroxoprim,1TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4752.8	Standard polar	33892256
Tetroxoprim,2TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	3233.9	Semi standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	3172.2	Standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N)C=C1OC	4407.4	Standard polar	33892256
Tetroxoprim,2TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3307.5	Semi standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3212.2	Standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	4337.7	Standard polar	33892256
Tetroxoprim,2TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3174.0	Semi standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3174.6	Standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4445.0	Standard polar	33892256
Tetroxoprim,2TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3149.5	Semi standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3229.6	Standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	4330.6	Standard polar	33892256
Tetroxoprim,2TBDMS,isomer #5	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3038.3	Semi standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #5	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3201.3	Standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #5	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4441.2	Standard polar	33892256
Tetroxoprim,2TBDMS,isomer #6	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3129.7	Semi standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #6	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3159.4	Standard non polar	33892256
Tetroxoprim,2TBDMS,isomer #6	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4412.2	Standard polar	33892256
Tetroxoprim,3TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3467.9	Semi standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	3309.2	Standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N)C=C1OC	4091.0	Standard polar	33892256
Tetroxoprim,3TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3360.4	Semi standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3279.7	Standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #2	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4167.0	Standard polar	33892256
Tetroxoprim,3TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3432.5	Semi standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3348.7	Standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #3	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4137.1	Standard polar	33892256
Tetroxoprim,3TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3297.8	Semi standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3318.7	Standard non polar	33892256
Tetroxoprim,3TBDMS,isomer #4	COCCOC1=C(OC)C=C(CC2=C[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	4110.7	Standard polar	33892256
Tetroxoprim,4TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3626.1	Semi standard non polar	33892256
Tetroxoprim,4TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3414.7	Standard non polar	33892256
Tetroxoprim,4TBDMS,isomer #1	COCCOC1=C(OC)C=C(CC2=CN([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)C=C1OC	3963.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetroxoprim GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-4192000000-106718ea2e1e105c37f6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetroxoprim GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetroxoprim 10V, Negative-QTOF	splash10-001i-1039000000-bff7af424004ca38d377	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetroxoprim 20V, Negative-QTOF	splash10-0006-9072000000-45b8660a6e6c9e139159	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetroxoprim 40V, Negative-QTOF	splash10-0006-9020000000-379d7a7474ffbcba4504	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Tetroxoprim (HMDB0258940)

MOL for HMDB0258940 (Tetroxoprim)

3D MOL for HMDB0258940 (Tetroxoprim)

3D SDF for HMDB0258940 (Tetroxoprim)

3D-SDF for HMDB0258940 (Tetroxoprim)

PDB for HMDB0258940 (Tetroxoprim)

3D PDB for HMDB0258940 (Tetroxoprim)

SMILES for HMDB0258940 (Tetroxoprim)

INCHI for HMDB0258940 (Tetroxoprim)

Structure for HMDB0258940 (Tetroxoprim)

3D Structure for HMDB0258940 (Tetroxoprim)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra