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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:58:40 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0259414

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Z)-Pyriminobac-methyl

Description

(Z)-Pyriminobac-methyl, also known as kih-6127 or KUH-920, 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 a significant number of articles have been published on (Z)-Pyriminobac-methyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). (z)-pyriminobac-methyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Z)-Pyriminobac-methyl 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

  Mrv1652309112123582D          

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   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
   -2.1434    1.2375    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
   -1.4289   -1.6500    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
   -0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0259414
     RDKit          3D
Pyriminobac-methyl, (Z)-
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.7146    1.5422   -2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.4978   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.5083   -0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.1106   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -1.2729    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    0.2795   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    1.3070   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    1.7201   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    1.1039   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.0990   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.5439    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -0.2424    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.9602   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.7134   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -1.4577   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -2.5270   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.3081   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    1.0520    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    2.0880    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.8157    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    0.7496    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.3021    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -1.3258    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.5245    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.0402    2.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -2.0313    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.1590   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.6101   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    0.8988   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -1.2410    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3453    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -2.1789    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.8181   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.5060   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.3957   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.5971   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.3940   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -3.4523   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    0.5714   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    3.7716    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    3.0519    3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    2.2172    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.5017    4.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.5145    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7940    3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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

  Mrv1652309112123582D          

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   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
   -2.1434    1.2375    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
   -1.4289   -1.6500    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
   -0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259414

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=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

> <INCHI_KEY>
USSIUIGPBLPCDF-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O6

> <MOLECULAR_WEIGHT>
361.354

> <EXACT_MASS>
361.127385344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86409458712045

> <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-[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>
1.4936653613542694

> <JCHEM_POLAR_SURFACE_AREA>
101.36

> <JCHEM_REFRACTIVITY>
93.19460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259414
     RDKit          3D
Pyriminobac-methyl, (Z)-
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.7146    1.5422   -2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.4978   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.5083   -0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.1106   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -1.2729    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    0.2795   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    1.3070   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    1.7201   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    1.1039   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.0990   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.5439    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -0.2424    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.9602   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.7134   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -1.4577   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -2.5270   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.3081   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    1.0520    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    2.0880    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.8157    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    0.7496    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.3021    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -1.3258    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.5245    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.0402    2.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -2.0313    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.1590   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.6101   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    0.8988   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -1.2410    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3453    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -2.1789    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.8181   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.5060   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.3957   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.5971   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.3940   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -3.4523   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    0.5714   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    3.7716    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    3.0519    3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    2.2172    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.5017    4.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.5145    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7940    3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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                                 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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   11                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21                                                            
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0259414
HETATM    1  C1  UNL     1       5.715   1.542  -2.601  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.996   1.498  -1.382  1.00  0.00           O  
HETATM    3  N1  UNL     1       4.704   0.508  -0.626  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.723  -0.111  -0.093  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.190  -1.273   0.736  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.376   0.280  -0.332  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.153   1.307  -1.272  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.875   1.720  -1.611  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.198   1.104  -1.010  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.033   0.099  -0.088  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.089  -0.544   0.537  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.410  -0.242   0.302  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.130  -0.960  -0.605  1.00  0.00           N  
HETATM   14  C10 UNL     1      -4.419  -0.713  -0.876  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.134  -1.458  -1.804  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.554  -2.527  -2.528  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.072   0.308  -0.222  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.353   1.052   0.708  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.944   2.088   1.399  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.177   2.816   2.331  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.068   0.750   0.928  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.295  -0.302   0.240  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.407  -1.326   1.253  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.475  -2.524   0.918  1.00  0.00           O  
HETATM   25  O6  UNL     1       1.438  -1.040   2.621  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.540  -2.031   3.614  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.059   1.159  -3.411  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.969   2.610  -2.821  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.616   0.899  -2.587  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.317  -1.241   0.855  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.802  -1.345   1.722  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.966  -2.179   0.143  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.954   1.818  -1.772  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.697   2.506  -2.330  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.216   1.396  -1.247  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.469  -2.597  -2.261  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.637  -2.394  -3.618  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.091  -3.452  -2.238  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.105   0.571  -0.381  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.892   3.772   1.815  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.787   3.052   3.248  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.286   2.217   2.600  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.492  -1.502   4.595  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.556  -2.515   3.588  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.751  -2.794   3.562  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

HMDB0259414
     RDKit          3D
Pyriminobac-methyl, (Z)-
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.7146    1.5422   -2.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.4978   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.5083   -0.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.1106   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -1.2729    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    0.2795   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    1.3070   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    1.7201   -1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    1.1039   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.0990   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.5439    0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -0.2424    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -0.9602   -0.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.7134   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -1.4577   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -2.5270   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.3081   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    1.0520    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    2.0880    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.8157    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    0.7496    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.3021    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -1.3258    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.5245    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.0402    2.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -2.0313    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.1590   -3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.6101   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    0.8988   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168   -1.2410    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3453    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -2.1789    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    1.8181   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.5060   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.3957   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.5971   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -2.3940   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -3.4523   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    0.5714   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    3.7716    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    3.0519    3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    2.2172    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.5017    4.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.5145    3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7940    3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
KIH-6127	ChEBI
KUH-920	ChEBI
Methyl 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-6-[1-(methoxyimino)ethyl]benzoate	ChEBI
Methyl 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-6-[1-(methoxyimino)ethyl]benzoic acid	Generator
Methyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-6-[1-(methoxyimino)ethyl]benzoic acid	HMDB

Chemical Formula

C₁₇H₁₉N₃O₆

Average Molecular Weight

361.354

Monoisotopic Molecular Weight

361.127385344

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CON=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

InChI Key

USSIUIGPBLPCDF-UHFFFAOYSA-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
Benzenoid
Pyrimidine
Monocyclic benzene moiety
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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	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	35.86 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]+	183.268	30932474
DeepCCS	[M-H]-	180.91	30932474
DeepCCS	[M-2H]-	214.795	30932474
DeepCCS	[M+Na]+	190.023	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.5	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyriminobac-methyl, (Z)-	CON=C(C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1	3338.2	Standard polar	33892256
Pyriminobac-methyl, (Z)-	CON=C(C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1	2660.6	Standard non polar	33892256
Pyriminobac-methyl, (Z)-	CON=C(C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1	2520.6	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 - (Z)-Pyriminobac-methyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0329000000-0fe093585b31d1d437d8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Pyriminobac-methyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

16738654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20056438

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

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 (Z)-Pyriminobac-methyl (HMDB0259414)

MOL for HMDB0259414 ((Z)-Pyriminobac-methyl)

3D MOL for HMDB0259414 ((Z)-Pyriminobac-methyl)

3D SDF for HMDB0259414 ((Z)-Pyriminobac-methyl)

3D-SDF for HMDB0259414 ((Z)-Pyriminobac-methyl)

PDB for HMDB0259414 ((Z)-Pyriminobac-methyl)

3D PDB for HMDB0259414 ((Z)-Pyriminobac-methyl)

SMILES for HMDB0259414 ((Z)-Pyriminobac-methyl)

INCHI for HMDB0259414 ((Z)-Pyriminobac-methyl)

Structure for HMDB0259414 ((Z)-Pyriminobac-methyl)

3D Structure for HMDB0259414 ((Z)-Pyriminobac-methyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra