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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:34:32 UTC

Update Date

2021-09-26 23:12:57 UTC

HMDB ID

HMDB0256940

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyraclostrobin

Description

Pyraclostrobin belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Pyraclostrobin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyraclostrobin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyraclostrobin 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


  Mrv1652307282022152D          

 27 29  0  0  0  0            999 V2000
   -7.4455   -2.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0256940
     RDKit          3D
Pyraclostrobin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -7.0593   -0.2651   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666   -0.4449   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    0.6719   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    1.7739   -0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.6980    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    1.9716    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    2.5513   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.4560    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -1.7018   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.8552   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.7582    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.5208    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.3579    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.9172    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.9288    2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    0.7060    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.8031    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.5400    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    0.2900    0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.0186   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.7629   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.4980   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -0.5141   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -0.8216   -2.9819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5144   -1.2605   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.9904    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    0.3950    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -0.2904    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -1.0785   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    0.6952   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    3.2335   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    1.7850   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    3.1823   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.7734   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.8051   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -3.6364    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.4467    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.6502    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.3840    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.0397    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.5317    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.5406   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645    1.0754   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -2.0554   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.6115    0.9830 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 13  8  1  0
 27 16  2  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
M  END


  Mrv1652307282022152D          

 27 29  0  0  0  0            999 V2000
   -7.4455   -2.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256940

> <DATABASE_NAME>
hmdb

> <SMILES>
CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

> <INCHI_KEY>
HZRSNVGNWUDEFX-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O4

> <MOLECULAR_WEIGHT>
387.817

> <EXACT_MASS>
387.098583786

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58896725231231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.6965388820000005

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9434568811389369

> <JCHEM_POLAR_SURFACE_AREA>
65.82

> <JCHEM_REFRACTIVITY>
101.56650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyraclostrobin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256940
     RDKit          3D
Pyraclostrobin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -7.0593   -0.2651   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666   -0.4449   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    0.6719   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    1.7739   -0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.6980    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    1.9716    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    2.5513   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.4560    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -1.7018   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.8552   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.7582    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.5208    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.3579    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.9172    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.9288    2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    0.7060    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.8031    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.5400    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    0.2900    0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.0186   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.7629   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.4980   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -0.5141   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -0.8216   -2.9819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5144   -1.2605   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.9904    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    0.3950    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -0.2904    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -1.0785   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    0.6952   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    3.2335   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    1.7850   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    3.1823   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.7734   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.8051   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -3.6364    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.4467    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.6502    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.3840    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.0397    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.5317    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.5406   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645    1.0754   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -2.0554   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.6115    0.9830 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 13  8  1  0
 27 16  2  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1 Cl   UNK     0     -13.898  -4.746   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0     -12.367  -4.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.740  -3.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.209  -3.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.304  -4.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.930  -5.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.462  -5.831   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.772  -4.102   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.002  -2.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.496  -3.088   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.742  -5.246   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11    8   12                                                       
CONECT   12   11   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   16   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0256940
HETATM    1  C1  UNL     1      -7.059  -0.265  -0.703  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.667  -0.445  -0.410  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.847   0.672  -0.267  1.00  0.00           C  
HETATM    4  O2  UNL     1      -5.453   1.774  -0.408  1.00  0.00           O  
HETATM    5  N1  UNL     1      -3.471   0.698   0.017  1.00  0.00           N  
HETATM    6  O3  UNL     1      -2.947   1.972   0.118  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.993   2.551  -1.144  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.661  -0.456   0.178  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.039  -1.702  -0.293  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.281  -2.855  -0.127  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.071  -2.758   0.551  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.697  -1.521   1.016  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.443  -0.358   0.857  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.956   0.917   1.396  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.249   0.929   2.045  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.542   0.706   1.704  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.538   0.803   2.687  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.718   0.540   2.065  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.486   0.290   0.750  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.533   0.019  -0.166  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.731   0.763  -1.325  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.792   0.498  -2.170  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.698  -0.514  -1.901  1.00  0.00           C  
HETATM   24 CL1  UNL     1       8.063  -0.822  -2.982  1.00  0.00          CL  
HETATM   25  C18 UNL     1       6.514  -1.261  -0.759  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.445  -0.990   0.089  1.00  0.00           C  
HETATM   27  N3  UNL     1       2.194   0.395   0.579  1.00  0.00           N  
HETATM   28  H1  UNL     1      -7.697  -0.290   0.180  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.347  -1.079  -1.388  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.199   0.695  -1.251  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.868   3.233  -1.170  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.011   1.785  -1.945  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.076   3.182  -1.333  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.986  -1.773  -0.830  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.647  -3.805  -0.526  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.449  -3.636   0.688  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.266  -1.447   1.553  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.858   1.650   0.501  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.726   1.384   2.048  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.409   1.040   3.729  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.701   0.532   2.535  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.038   1.541  -1.534  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.965   1.075  -3.076  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.233  -2.055  -0.559  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.335  -1.611   0.983  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    8
CONECT    6    7
CONECT    7   31   32   33
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   27   27
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   27
CONECT   20   21   21   26
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24   25
CONECT   25   26   26   44
CONECT   26   45
END

HMDB0256940
     RDKit          3D
Pyraclostrobin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -7.0593   -0.2651   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666   -0.4449   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    0.6719   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527    1.7739   -0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.6980    0.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    1.9716    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    2.5513   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609   -0.4560    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -1.7018   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -2.8552   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -2.7582    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -1.5208    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.3579    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.9172    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.9288    2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    0.7060    1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.8031    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.5400    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    0.2900    0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.0186   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.7629   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.4980   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -0.5141   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0633   -0.8216   -2.9819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5144   -1.2605   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.9904    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    0.3950    0.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6970   -0.2904    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -1.0785   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    0.6952   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    3.2335   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109    1.7850   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    3.1823   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.7734   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.8051   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -3.6364    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.4467    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.6502    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.3840    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.0397    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.5317    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.5406   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9645    1.0754   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -2.0554   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.6115    0.9830 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 13  8  1  0
 27 16  2  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pyraclostrobine	ChEBI
Headline	MeSH
Pyrachlostrobin	MeSH
Methyl N-(2-(1-(4-chlorophenyl)-1H-pyrazol-3-yloxymethyl)phenyl)-(N-methoxy)carbamate	MeSH
Methyl 2-(1-(4-chlorophenyl)pyrazol-3-yloxymethyl)-N-methoxycarbanilate	MeSH
BAS-500F	MeSH

Chemical Formula

C₁₉H₁₈ClN₃O₄

Average Molecular Weight

387.817

Monoisotopic Molecular Weight

387.098583786

IUPAC Name

methyl N-[2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate

Traditional Name

pyraclostrobin

CAS Registry Number

Not Available

SMILES

CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1

InChI Identifier

InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

InChI Key

HZRSNVGNWUDEFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylcarbamic acid ester
Phenylpyrazole
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carbonic acid derivative
Azacycle
Ether
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

carbamate ester (CHEBI:78780 )
pyrazoles (CHEBI:78780 )
aromatic ether (CHEBI:78780 )
monochlorobenzenes (CHEBI:78780 )
carbanilate fungicide (CHEBI:78780 )
methoxycarbanilate strobilurin antifungal agent (CHEBI:78780 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0256940)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0256940)

Biological role

fungicide (HMDB: HMDB0256940)

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	3.79	ALOGPS
logP	4.7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.57 m³·mol⁻¹	ChemAxon
Polarizability	39.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.135	30932474
DeepCCS	[M-H]-	182.777	30932474
DeepCCS	[M-2H]-	216.608	30932474
DeepCCS	[M+Na]+	191.837	30932474
AllCCS	[M+H]+	189.7	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	192.2	32859911
AllCCS	[M+Na]+	192.9	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyraclostrobin	CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1	4328.8	Standard polar	33892256
Pyraclostrobin	CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1	2975.2	Standard non polar	33892256
Pyraclostrobin	CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1	2957.2	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 - Pyraclostrobin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyraclostrobin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-2900000000-caa2a1994bd0ac4079db	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 27V, positive-QTOF	splash10-06r7-0944000000-0007be579135a31ae402	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 11V, positive-QTOF	splash10-03dl-0911000000-30f923bce4f0a0615ca3	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 23V, positive-QTOF	splash10-03di-0900000000-58ab3816e3989f35dd71	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 34V, positive-QTOF	splash10-03di-0900000000-cf5b924fca0e33bac97f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 46V, positive-QTOF	splash10-03e9-0900000000-bc4953b1f18ec96c67c0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 58V, positive-QTOF	splash10-06z9-0900000000-b31ae912e0825ab38789	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-ITFT 69V, positive-QTOF	splash10-0kh9-1900000000-3df02c919d35de13d5ad	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QFT 27V, positive-QTOF	splash10-03dl-0900000000-ee11ef015dd271ad0fe8	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin NA , positive-QTOF	splash10-014i-0190000000-0fa19d3e95c357618d3a	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin NA , positive-QTOF	splash10-03di-0900000000-3804609f77df734aa085	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin NA , positive-QTOF	splash10-03di-0900000000-a652970497467589ba19	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin NA , positive-QTOF	splash10-014i-0190000000-23a386730e386c1a22b1	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin NA , positive-QTOF	splash10-03di-0900000000-82998a5ce8d955668776	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin NA , positive-QTOF	splash10-014i-0190000000-20536e0a8c892a5ea12c	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QTOF 10V, positive-QTOF	splash10-0006-0906000000-6ad926640802e9c33715	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QTOF 20V, positive-QTOF	splash10-03di-0900000000-404b2e9b3efe30b10ee0	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QTOF 30V, positive-QTOF	splash10-03di-0900000000-e7e368565db44b570fed	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QTOF 40V, positive-QTOF	splash10-03di-0900000000-9bfe3b6d1fca4f1beb75	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QTOF 50V, positive-QTOF	splash10-01qa-0900000000-41ded8e4de3c001f1f85	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin LC-ESI-QTOF 29V, positive-QTOF	splash10-03di-0900000000-b08d59bf37b9694d4534	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin 35V, Positive-QTOF	splash10-03dl-0900000000-ee11ef015dd271ad0fe8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin 35V, Positive-QTOF	splash10-06r7-0934000000-a797a2319610975ffdf6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin 75V, Positive-QTOF	splash10-0kh9-0900000000-36985ab62406baf5f328	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin 60V, Positive-QTOF	splash10-01qa-0900000000-443315c93cefeaca4900	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pyraclostrobin 90V, Positive-QTOF	splash10-0zn9-1900000000-b79b8705700e67064c57	2021-09-20	HMDB team, MONA	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

4928348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pyraclostrobin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

78780

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698421

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 Pyraclostrobin (HMDB0256940)

MOL for HMDB0256940 (Pyraclostrobin)

3D MOL for HMDB0256940 (Pyraclostrobin)

3D SDF for HMDB0256940 (Pyraclostrobin)

3D-SDF for HMDB0256940 (Pyraclostrobin)

PDB for HMDB0256940 (Pyraclostrobin)

3D PDB for HMDB0256940 (Pyraclostrobin)

SMILES for HMDB0256940 (Pyraclostrobin)

INCHI for HMDB0256940 (Pyraclostrobin)

Structure for HMDB0256940 (Pyraclostrobin)

3D Structure for HMDB0256940 (Pyraclostrobin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra