Hmdb loader

Showing metabocard for Pyriminobac-methyl (HMDB0040546)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:06:27 UTC
Update Date2022-03-07 02:56:38 UTC
HMDB IDHMDB0040546
Secondary Accession Numbers
  • HMDB40546
Metabolite Identification
Common NamePyriminobac-methyl
DescriptionPyriminobac-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
Data?1563863562
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040546 (Pyriminobac-methyl)


  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
Download

3D MOL for HMDB0040546 (Pyriminobac-methyl)

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
Download

3D SDF for HMDB0040546 (Pyriminobac-methyl)


  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

$$$$
Download

3D-SDF for HMDB0040546 (Pyriminobac-methyl)

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
Download

PDB for HMDB0040546 (Pyriminobac-methyl)

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
Download

3D PDB for HMDB0040546 (Pyriminobac-methyl)

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
Download

SMILES for HMDB0040546 (Pyriminobac-methyl)

CO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1
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INCHI for HMDB0040546 (Pyriminobac-methyl)

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+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
e-Pyriminobac-methylHMDB
KIH 6127HMDB
KUH 920HMDB
ProsperHMDB
Pyriminobac-methyl, bsiHMDB
Chemical FormulaC17H19N3O6
Average Molecular Weight361.3493
Monoisotopic Molecular Weight361.127385355
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-[(1E)-1-(methoxyimino)ethyl]benzoate
Traditional Namepyriminobac-methyl
CAS Registry Number136191-64-5
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 KeyUSSIUIGPBLPCDF-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDiarylethers
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point105 - 106 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP2.87ALOGPS
logP3.05ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)1.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area101.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity93.19 m³·mol⁻¹ChemAxon
Polarizability35.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+183.52831661259
DarkChem[M-H]-184.43431661259
DeepCCS[M+H]+185.74130932474
DeepCCS[M-H]-183.38330932474
DeepCCS[M-2H]-217.23830932474
DeepCCS[M+Na]+192.46630932474
AllCCS[M+H]+184.332859911
AllCCS[M+H-H2O]+181.432859911
AllCCS[M+NH4]+187.032859911
AllCCS[M+Na]+187.832859911
AllCCS[M-H]-187.432859911
AllCCS[M+Na-2H]-187.532859911
AllCCS[M+HCOO]-187.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyriminobac-methylCO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C13338.2Standard polar33892256
Pyriminobac-methylCO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C12660.8Standard non polar33892256
Pyriminobac-methylCO\N=C(/C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C12520.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyriminobac-methyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0329000000-0fe093585b31d1d437d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyriminobac-methyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Positive-QTOFsplash10-03di-0009000000-699dee305831393e9c0f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Positive-QTOFsplash10-02u0-0129000000-cee2c523a22bddc2901d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Positive-QTOFsplash10-0w39-8669000000-6a80e2c3a86a16f8c5382016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Negative-QTOFsplash10-03di-0019000000-c66e3a1b703cc54d44992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Negative-QTOFsplash10-0002-2098000000-2b6eb54b701ad5685b202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Negative-QTOFsplash10-0690-9880000000-d828e84a02f69adc22892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Negative-QTOFsplash10-08fr-0409000000-477088165d1e953a67d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Negative-QTOFsplash10-0a59-2956000000-4bb07c05b6cf1f4919232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Negative-QTOFsplash10-0006-9640000000-c370d9e4b23a8f2dea182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 10V, Positive-QTOFsplash10-0h3r-0139000000-dfec8ce0bf44b299045e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 20V, Positive-QTOFsplash10-000i-0092000000-90f861197f6d39e022a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyriminobac-methyl 40V, Positive-QTOFsplash10-0f79-1293000000-29fc05cda52f3b9980292021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020316
KNApSAcK IDNot Available
Chemspider ID7878771
KEGG Compound IDC18486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9604652
PDB IDNot Available
ChEBI ID81780
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .