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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:03:42 UTC

Update Date

2021-09-26 23:08:48 UTC

HMDB ID

HMDB0254675

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metioprim

Description

Metioprim 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 a significant number of articles have been published on Metioprim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metioprim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metioprim 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

HMDB0254675
     RDKit          3D
Metioprim
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.1666   -3.5657    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -2.3022    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -1.2002   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.2894   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -0.1935   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.2632   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.0516   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.2880   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.5562    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.6742    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    1.0100    1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.5286    1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.8391    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -2.1159    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.0371   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.1870   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    2.4274   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    3.5597   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.0656   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.1857    0.5480 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.4022    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -3.7361   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -4.3570    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -3.5776    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.2680   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3027   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.3993   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.9963   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    0.5079    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    1.7326    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -2.4687    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.7226   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.9048   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    3.5836   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.4487   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    4.4993   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.6019    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    1.0996    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.7155    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 13  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

  Mrv1652309112116042D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    2.8579   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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   -4.1250    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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254675

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1SC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

> <INCHI_KEY>
HRZQMMXCASMDBP-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O2S

> <MOLECULAR_WEIGHT>
306.38

> <EXACT_MASS>
306.11504701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.746165335794704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.0697957339999995

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33194107569072

> <JCHEM_PKA_STRONGEST_BASIC>
7.156133848805168

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
87.80510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254675
     RDKit          3D
Metioprim
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.1666   -3.5657    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -2.3022    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -1.2002   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.2894   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -0.1935   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.2632   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.0516   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.2880   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.5562    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.6742    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    1.0100    1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.5286    1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.8391    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -2.1159    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.0371   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.1870   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    2.4274   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    3.5597   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.0656   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.1857    0.5480 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.4022    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -3.7361   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -4.3570    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -3.5776    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.2680   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3027   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.3993   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.9963   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    0.5079    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    1.7326    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -2.4687    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.7226   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.9048   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    3.5836   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.4487   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    4.4993   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.6019    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    1.0996    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.7155    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 13  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0254675
HETATM    1  C1  UNL     1      -2.167  -3.566   0.091  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.795  -2.302   0.207  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.071  -1.200  -0.228  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.789  -1.289  -0.756  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.081  -0.194  -1.183  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.290  -0.263  -1.741  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.362   0.052  -0.812  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.981   1.288  -0.857  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.975   1.556   0.028  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.391   0.674   0.951  1.00  0.00           C  
HETATM   11  N2  UNL     1       5.453   1.010   1.869  1.00  0.00           N  
HETATM   12  N3  UNL     1       3.797  -0.529   1.002  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.791  -0.839   0.129  1.00  0.00           C  
HETATM   14  N4  UNL     1       2.180  -2.116   0.193  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.695   1.037  -1.070  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.964   1.187  -0.554  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.569   2.427  -0.445  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.847   3.560  -0.882  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.649   0.066  -0.133  1.00  0.00           C  
HETATM   20  S1  UNL     1      -4.300   0.186   0.548  1.00  0.00           S  
HETATM   21  C14 UNL     1      -4.198   0.402   2.353  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.778  -3.736  -0.949  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.896  -4.357   0.356  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.260  -3.578   0.746  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.373  -2.268  -0.823  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.375  -1.303  -2.173  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.310   0.399  -2.659  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.647   1.996  -1.598  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.489   0.508   2.761  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.155   1.733   1.640  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.887  -2.469   1.119  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.006  -2.723  -0.634  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.144   1.905  -1.404  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.816   3.584  -0.461  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.732   3.449  -1.998  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.393   4.499  -0.725  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.001  -0.602   2.787  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.384   1.100   2.564  1.00  0.00           H  
HETATM   39  H18 UNL     1      -5.188   0.715   2.741  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   25
CONECT    5    6   15   15
CONECT    6    7   26   27
CONECT    7    8    8   13
CONECT    8    9   28
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   29   30
CONECT   12   13   13
CONECT   13   14
CONECT   14   31   32
CONECT   15   16   33
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   34   35   36
CONECT   19   20
CONECT   20   21
CONECT   21   37   38   39
END

HMDB0254675
     RDKit          3D
Metioprim
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.1666   -3.5657    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -2.3022    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -1.2002   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.2894   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -0.1935   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.2632   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.0516   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.2880   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.5562    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.6742    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    1.0100    1.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.5286    1.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.8391    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -2.1159    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.0371   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.1870   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    2.4274   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    3.5597   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493    0.0656   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.1857    0.5480 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.4022    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -3.7361   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -4.3570    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -3.5776    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.2680   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -1.3027   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.3993   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.9963   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    0.5079    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    1.7326    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -2.4687    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -2.7226   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.9048   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    3.5836   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.4487   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    4.4993   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.6019    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841    1.0996    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.7155    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 13  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-((3,5-Dimethoxy-4-(methylthio)phenyl)methyl)-2,4-pyrimidinediamine	HMDB
Methioprim	HMDB

Chemical Formula

C₁₄H₁₈N₄O₂S

Average Molecular Weight

306.38

Monoisotopic Molecular Weight

306.11504701

IUPAC Name

5-{[3,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine

Traditional Name

5-{[3,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1SC

InChI Identifier

InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

InChI Key

HRZQMMXCASMDBP-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
Aryl thioether
Anisole
Phenol ether
Thiophenol ether
Alkyl aryl ether
Aminopyrimidine
Alkylarylthioether
Pyrimidine
Imidolactam
Heteroaromatic compound
Ether
Azacycle
Thioether
Organoheterocyclic compound
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary amine
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 (PMID: 31557052)

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	1.6	ALOGPS
logP	2.07	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.33	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.81 m³·mol⁻¹	ChemAxon
Polarizability	31.75 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]+	165.497	30932474
DeepCCS	[M-H]-	163.139	30932474
DeepCCS	[M-2H]-	196.025	30932474
DeepCCS	[M+Na]+	171.59	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	173.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metioprim	COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1SC	3948.0	Standard polar	33892256
Metioprim	COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1SC	2747.5	Standard non polar	33892256
Metioprim	COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1SC	2871.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metioprim,1TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=CC(OC)=C1SC	2899.0	Semi standard non polar	33892256
Metioprim,1TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=CC(OC)=C1SC	2508.1	Standard non polar	33892256
Metioprim,1TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N)=CC(OC)=C1SC	4322.8	Standard polar	33892256
Metioprim,1TMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	2919.5	Semi standard non polar	33892256
Metioprim,1TMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	2506.4	Standard non polar	33892256
Metioprim,1TMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	4175.0	Standard polar	33892256
Metioprim,2TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	2972.1	Semi standard non polar	33892256
Metioprim,2TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	2543.5	Standard non polar	33892256
Metioprim,2TMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	4042.6	Standard polar	33892256
Metioprim,2TMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=CC(OC)=C1SC	2848.4	Semi standard non polar	33892256
Metioprim,2TMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=CC(OC)=C1SC	2556.5	Standard non polar	33892256
Metioprim,2TMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N)=CC(OC)=C1SC	4021.4	Standard polar	33892256
Metioprim,2TMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	2796.9	Semi standard non polar	33892256
Metioprim,2TMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	2586.7	Standard non polar	33892256
Metioprim,2TMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	3947.9	Standard polar	33892256
Metioprim,3TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	2961.2	Semi standard non polar	33892256
Metioprim,3TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	2539.7	Standard non polar	33892256
Metioprim,3TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N[Si](C)(C)C)=CC(OC)=C1SC	3623.1	Standard polar	33892256
Metioprim,3TMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	2939.8	Semi standard non polar	33892256
Metioprim,3TMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	2598.5	Standard non polar	33892256
Metioprim,3TMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	3720.1	Standard polar	33892256
Metioprim,4TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	2915.0	Semi standard non polar	33892256
Metioprim,4TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	2602.2	Standard non polar	33892256
Metioprim,4TMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C)[Si](C)(C)C)N=C2N([Si](C)(C)C)[Si](C)(C)C)=CC(OC)=C1SC	3335.4	Standard polar	33892256
Metioprim,1TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=CC(OC)=C1SC	3081.1	Semi standard non polar	33892256
Metioprim,1TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=CC(OC)=C1SC	2679.7	Standard non polar	33892256
Metioprim,1TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N)=CC(OC)=C1SC	4297.2	Standard polar	33892256
Metioprim,1TBDMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3109.6	Semi standard non polar	33892256
Metioprim,1TBDMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	2667.1	Standard non polar	33892256
Metioprim,1TBDMS,isomer #2	COC1=CC(CC2=CN=C(N)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	4168.5	Standard polar	33892256
Metioprim,2TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3321.0	Semi standard non polar	33892256
Metioprim,2TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	2833.8	Standard non polar	33892256
Metioprim,2TBDMS,isomer #1	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	4029.9	Standard polar	33892256
Metioprim,2TBDMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=CC(OC)=C1SC	3247.3	Semi standard non polar	33892256
Metioprim,2TBDMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=CC(OC)=C1SC	2905.5	Standard non polar	33892256
Metioprim,2TBDMS,isomer #2	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N)=CC(OC)=C1SC	4002.9	Standard polar	33892256
Metioprim,2TBDMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3198.8	Semi standard non polar	33892256
Metioprim,2TBDMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	2886.5	Standard non polar	33892256
Metioprim,2TBDMS,isomer #3	COC1=CC(CC2=CN=C(N)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3963.7	Standard polar	33892256
Metioprim,3TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3427.6	Semi standard non polar	33892256
Metioprim,3TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3040.0	Standard non polar	33892256
Metioprim,3TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3743.6	Standard polar	33892256
Metioprim,3TBDMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3434.1	Semi standard non polar	33892256
Metioprim,3TBDMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3036.4	Standard non polar	33892256
Metioprim,3TBDMS,isomer #2	COC1=CC(CC2=CN=C(N[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3829.5	Standard polar	33892256
Metioprim,4TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3576.9	Semi standard non polar	33892256
Metioprim,4TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3244.6	Standard non polar	33892256
Metioprim,4TBDMS,isomer #1	COC1=CC(CC2=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(OC)=C1SC	3591.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metioprim GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1492000000-47127e49ca13951e209e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metioprim 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 - Metioprim 10V, Positive-QTOF	splash10-0a4i-0009000000-02486746c0cedc00b7f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metioprim 20V, Positive-QTOF	splash10-0a4i-0289000000-02c134eb0798479faf6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metioprim 40V, Positive-QTOF	splash10-006t-4950000000-429fc3a42685a9fcec88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metioprim 10V, Negative-QTOF	splash10-0a4i-0049000000-b6a9ff9292e7a75582ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metioprim 20V, Negative-QTOF	splash10-0a4i-0090000000-8718918521e4e29fcfd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metioprim 40V, Negative-QTOF	splash10-0002-9120000000-ef1a62c6a0a8545bd6d6	2021-10-12	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

61858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68590

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 Metioprim (HMDB0254675)

MOL for HMDB0254675 (Metioprim)

3D MOL for HMDB0254675 (Metioprim)

3D SDF for HMDB0254675 (Metioprim)

3D-SDF for HMDB0254675 (Metioprim)

PDB for HMDB0254675 (Metioprim)

3D PDB for HMDB0254675 (Metioprim)

SMILES for HMDB0254675 (Metioprim)

INCHI for HMDB0254675 (Metioprim)

Structure for HMDB0254675 (Metioprim)

3D Structure for HMDB0254675 (Metioprim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra