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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:27 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040546

Secondary Accession Numbers

HMDB40546

Metabolite Identification

Common Name

Pyriminobac-methyl

Description

Pyriminobac-methyl belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Pyriminobac-methyl.

Structure

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

  Mrv0541 05061311562D          

 26 27  0  0  0  0            999 V2000
    2.8579    2.4750    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    2.0625    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
    2.8579    0.0000    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
    1.4289   -2.4750    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
    2.1434    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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  0  0  0  0
 22 13  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0040546
     RDKit          3D
Pyriminobac-methyl
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.6482   -1.6735    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.5246    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.4755    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.3233   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.2169   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.2642    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -0.3235    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.2492    2.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.1101    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.0515    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.0884   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1771    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    1.4034    0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    1.6034    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.8762    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    4.0166    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    0.5070    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.7453    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -1.8750    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -3.1666    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.8963    0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.1275   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.0796   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.1717   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.0626   -2.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.0961   -3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -2.5100    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186   -1.3665    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   -1.9649   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.0041   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.3976   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.8245   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -0.4335    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.2943    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.0474    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    3.7340    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    4.8613    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    4.4131   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136    0.6799    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -3.5412    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -3.8351    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.1443    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.7656   -4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    2.1730   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.5311   -4.3927 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22  6  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END

  Mrv0541 05061311562D          

 26 27  0  0  0  0            999 V2000
    2.8579    2.4750    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    2.0625    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
    2.8579    0.0000    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
    1.4289   -2.4750    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
    2.1434    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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  0  0  0  0
 22 13  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040546

> <DATABASE_NAME>
hmdb

> <SMILES>
CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+

> <INCHI_KEY>
USSIUIGPBLPCDF-KEBDBYFISA-N

> <FORMULA>
C17H19N3O6

> <MOLECULAR_WEIGHT>
361.3493

> <EXACT_MASS>
361.127385355

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54357819845132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-[(1E)-1-(methoxyimino)ethyl]benzoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.0509461809999996

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.4936640014446168

> <JCHEM_POLAR_SURFACE_AREA>
101.36000000000001

> <JCHEM_REFRACTIVITY>
93.19460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyriminobac-methyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040546
     RDKit          3D
Pyriminobac-methyl
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.6482   -1.6735    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.5246    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.4755    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.3233   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.2169   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.2642    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -0.3235    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.2492    2.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.1101    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.0515    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.0884   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1771    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    1.4034    0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    1.6034    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.8762    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    4.0166    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    0.5070    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.7453    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -1.8750    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -3.1666    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.8963    0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.1275   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.0796   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.1717   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.0626   -2.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.0961   -3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -2.5100    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186   -1.3665    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   -1.9649   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.0041   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.3976   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.8245   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -0.4335    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.2943    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.0474    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    3.7340    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    4.8613    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    4.4131   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136    0.6799    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -3.5412    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -3.8351    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.1443    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.7656   -4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    2.1730   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.5311   -4.3927 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22  6  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   13   14                                                       
CONECT   10    1   11   20                                                  
CONECT   11    7   10   15                                                  
CONECT   12    8   15   26                                                  
CONECT   13    9   18   22                                                  
CONECT   14    9   19   23                                                  
CONECT   15   11   12   16                                                  
CONECT   16   15   21   24                                                  
CONECT   17   18   19   26                                                  
CONECT   18   13   17                                                       
CONECT   19   14   17                                                       
CONECT   20   10   25                                                       
CONECT   21   16                                                            
CONECT   22    2   13                                                       
CONECT   23    3   14                                                       
CONECT   24    4   16                                                       
CONECT   25    5   20                                                       
CONECT   26   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0040546
HETATM    1  C1  UNL     1       6.648  -1.673   0.497  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.814  -0.525   0.304  1.00  0.00           O  
HETATM    3  N1  UNL     1       4.529  -0.476   0.754  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.541  -0.323  -0.099  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.925  -0.217  -1.502  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.219  -0.264   0.471  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.076  -0.323   1.882  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.870  -0.249   2.516  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.251  -0.110   1.730  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.133  -0.052   0.365  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.248   0.088  -0.443  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.531   0.177   0.078  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.031   1.403   0.261  1.00  0.00           N  
HETATM   14  C10 UNL     1      -4.261   1.603   0.759  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.771   2.876   0.946  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.999   4.017   0.613  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.036   0.507   1.092  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.502  -0.745   0.895  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.233  -1.875   1.210  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.723  -3.167   1.023  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.269  -0.896   0.395  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.108  -0.128  -0.306  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.089  -0.080  -1.759  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.956  -1.172  -2.372  1.00  0.00           O  
HETATM   25  O6  UNL     1       1.199   1.063  -2.529  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.175   1.096  -3.926  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.047  -2.510   0.939  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.419  -1.367   1.234  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.170  -1.965  -0.428  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.514  -1.004  -2.152  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.060  -0.398  -1.619  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.733   0.824  -1.893  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.975  -0.433   2.477  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.763  -0.294   3.588  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.229  -0.047   2.202  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.920   3.734   0.575  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.165   4.861   1.328  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.278   4.413  -0.397  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.014   0.680   1.487  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.153  -3.541   1.896  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.562  -3.835   0.773  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.009  -3.144   0.160  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.117   0.766  -4.405  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.013   2.173  -4.225  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.361   0.531  -4.393  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   30   31   32
CONECT    6    7    7   22
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   22   22
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   36   37   38
CONECT   17   18   39
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   43   44   45
END

HMDB0040546
     RDKit          3D
Pyriminobac-methyl
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.6482   -1.6735    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.5246    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.4755    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.3233   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -0.2169   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.2642    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -0.3235    1.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.2492    2.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -0.1101    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.0515    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.0884   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.1771    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    1.4034    0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    1.6034    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    2.8762    0.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    4.0166    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    0.5070    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.7453    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -1.8750    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -3.1666    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.8963    0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.1275   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.0796   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -1.1717   -2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    1.0626   -2.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.0961   -3.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   -2.5100    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186   -1.3665    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697   -1.9649   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.0041   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -0.3976   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.8245   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -0.4335    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.2943    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.0474    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    3.7340    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    4.8613    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    4.4131   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136    0.6799    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -3.5412    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -3.8351    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -3.1443    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.7656   -4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    2.1730   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.5311   -4.3927 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22  6  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e-Pyriminobac-methyl	HMDB
KIH 6127	HMDB
KUH 920	HMDB
Prosper	HMDB
Pyriminobac-methyl, bsi	HMDB

Chemical Formula

C₁₇H₁₉N₃O₆

Average Molecular Weight

361.3493

Monoisotopic Molecular Weight

361.127385355

IUPAC Name

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-[(1E)-1-(methoxyimino)ethyl]benzoate

Traditional Name

pyriminobac-methyl

CAS Registry Number

136191-64-5

SMILES

CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1

InChI Identifier

InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+

InChI Key

USSIUIGPBLPCDF-KEBDBYFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:81780 )
Benzoic acid herbicides (C18486 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040546)
Cell membrane (HMDB: HMDB0040546)

Source

Exogenous

Exogenous (HMDB: HMDB0040546)

Food

Food (HMDB: HMDB0040546)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040546)

Environmental role

Environmental contaminant (HMDB: HMDB0040546)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	105 - 106 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.84	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	2.87	ALOGPS
logP	3.05	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	1.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.19 m³·mol⁻¹	ChemAxon
Polarizability	35.54 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
DarkChem	[M+H]+	183.528	31661259
DarkChem	[M-H]-	184.434	31661259
DeepCCS	[M+H]+	185.741	30932474
DeepCCS	[M-H]-	183.383	30932474
DeepCCS	[M-2H]-	217.238	30932474
DeepCCS	[M+Na]+	192.466	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.4	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyriminobac-methyl	CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1	3338.2	Standard polar	33892256
Pyriminobac-methyl	CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1	2660.8	Standard non polar	33892256
Pyriminobac-methyl	CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1	2520.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyriminobac-methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0329000000-0fe093585b31d1d437d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyriminobac-methyl 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 - Pyriminobac-methyl 10V, Positive-QTOF	splash10-03di-0009000000-699dee305831393e9c0f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Positive-QTOF	splash10-02u0-0129000000-cee2c523a22bddc2901d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Positive-QTOF	splash10-0w39-8669000000-6a80e2c3a86a16f8c538	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Negative-QTOF	splash10-03di-0019000000-c66e3a1b703cc54d4499	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Negative-QTOF	splash10-0002-2098000000-2b6eb54b701ad5685b20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Negative-QTOF	splash10-0690-9880000000-d828e84a02f69adc2289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Negative-QTOF	splash10-08fr-0409000000-477088165d1e953a67d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Negative-QTOF	splash10-0a59-2956000000-4bb07c05b6cf1f491923	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Negative-QTOF	splash10-0006-9640000000-c370d9e4b23a8f2dea18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Positive-QTOF	splash10-0h3r-0139000000-dfec8ce0bf44b299045e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Positive-QTOF	splash10-000i-0092000000-90f861197f6d39e022a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Positive-QTOF	splash10-0f79-1293000000-29fc05cda52f3b998029	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020316

KNApSAcK ID

Not Available

Chemspider ID

7878771

KEGG Compound ID

C18486

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9604652

PDB ID

Not Available

ChEBI ID

81780

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pyriminobac-methyl (HMDB0040546)

MOL for HMDB0040546 (Pyriminobac-methyl)

3D MOL for HMDB0040546 (Pyriminobac-methyl)

3D SDF for HMDB0040546 (Pyriminobac-methyl)

3D-SDF for HMDB0040546 (Pyriminobac-methyl)

PDB for HMDB0040546 (Pyriminobac-methyl)

3D PDB for HMDB0040546 (Pyriminobac-methyl)

SMILES for HMDB0040546 (Pyriminobac-methyl)

INCHI for HMDB0040546 (Pyriminobac-methyl)

Structure for HMDB0040546 (Pyriminobac-methyl)

3D Structure for HMDB0040546 (Pyriminobac-methyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra