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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:34:48 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0256944

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyraoxystrobin

Description

methyl 2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon. Based on a literature review very few articles have been published on methyl 2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyraoxystrobin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyraoxystrobin 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


  Mrv1652309112119352D          

 29 31  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -6.4143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -5.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -4.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -5.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0256944
     RDKit          3D
PYRAOXYSTROBIN
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4548   -3.5132    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.4758    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.3514    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.3567    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -0.4919   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.5343   -1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4460   -2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.2298   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.8189    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.0167   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    3.1310    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    3.1061    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    1.9832    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.8476    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.2905    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.0881    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -0.0054    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.1005    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    0.0340    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.0062   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.1439   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.1025   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.0890   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.1423   -5.2869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.2402   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.1967   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.2025    1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.1814    2.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.3328    3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -3.3749   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -4.3202    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.0353   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.1390    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.8356   -4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.8640   -3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.4749   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.0438   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    4.0516   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    4.0083    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.0053    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.2502    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.3337    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.2558    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    0.2925   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.2217   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.3933   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.3129   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -0.7171    4.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.9370    4.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    0.7445    4.0100 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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  2  0
 27 28  1  0
 28 29  1  0
 14  9  1  0
 28 17  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END


  Mrv1652309112119352D          

 29 31  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -6.4143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -5.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -4.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -5.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256944

> <DATABASE_NAME>
hmdb

> <SMILES>
COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC(=NN1C)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3

> <INCHI_KEY>
URXNNPCNKVAQRA-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN2O4

> <MOLECULAR_WEIGHT>
412.87

> <EXACT_MASS>
412.1189849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.71914297734328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.823750677666668

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5818401374341198

> <JCHEM_POLAR_SURFACE_AREA>
62.58

> <JCHEM_REFRACTIVITY>
122.04299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[2-({[5-(4-chlorophenyl)-2-methylpyrazol-3-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256944
     RDKit          3D
PYRAOXYSTROBIN
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4548   -3.5132    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.4758    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.3514    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.3567    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -0.4919   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.5343   -1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4460   -2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.2298   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.8189    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.0167   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    3.1310    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    3.1061    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    1.9832    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.8476    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.2905    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.0881    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -0.0054    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.1005    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    0.0340    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.0062   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.1439   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.1025   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.0890   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.1423   -5.2869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.2402   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.1967   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.2025    1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.1814    2.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.3328    3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -3.3749   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -4.3202    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.0353   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.1390    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.8356   -4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.8640   -3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.4749   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.0438   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    4.0516   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    4.0083    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.0053    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.2502    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.3337    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.2558    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    0.2925   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.2217   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.3933   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.3129   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -0.7171    4.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.9370    4.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    0.7445    4.0100 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  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  2  0
 27 28  1  0
 28 29  1  0
 14  9  1  0
 28 17  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  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  -3.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.246  -5.525   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.675  -8.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.049  -9.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.954 -10.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.486 -10.727   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.112  -9.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.207  -8.075   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -4.391 -11.973   0.000  0.00  0.00          Cl+0
HETATM   14  O   UNK     0       2.711  -5.049   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.855  -6.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.320  -5.604   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.640  -4.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.104  -3.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.249  -4.652   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.929  -6.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.464  -6.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.144  -8.141   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.679  -8.617   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.359 -10.123   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.503 -11.153   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.288  -9.171   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.968 -10.677   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.753  -8.695   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.897  -9.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0256944
HETATM    1  C1  UNL     1      -4.455  -3.513   0.387  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.886  -2.476   0.857  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.309  -1.351   1.142  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.032  -0.357   0.345  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.421  -0.492  -1.070  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.012  -1.534  -1.425  1.00  0.00           O  
HETATM    7  O3  UNL     1      -3.181   0.446  -2.047  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.587   0.230  -3.391  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.250   0.819   0.677  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.528   2.017  -0.022  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.754   3.131   0.097  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.655   3.106   0.927  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.327   1.983   1.634  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.138   0.848   1.495  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.745  -0.291   2.345  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.558  -0.088   2.953  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.693  -0.005   2.152  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.732  -0.101   0.783  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.044   0.034   0.398  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.537  -0.006  -0.972  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.888   0.144  -1.257  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.358   0.102  -2.560  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.509  -0.089  -3.628  1.00  0.00           C  
HETATM   24 CL1  UNL     1       5.107  -0.142  -5.287  1.00  0.00          CL  
HETATM   25  C20 UNL     1       3.163  -0.240  -3.363  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.703  -0.197  -2.052  1.00  0.00           C  
HETATM   27  N1  UNL     1       3.726   0.202   1.538  1.00  0.00           N  
HETATM   28  N2  UNL     1       2.937   0.181   2.591  1.00  0.00           N  
HETATM   29  C22 UNL     1       3.326   0.333   3.999  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.467  -3.375  -0.136  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.675  -4.320   1.178  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.865  -4.035  -0.436  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.985  -1.139   2.207  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.998   0.836  -4.115  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.509  -0.864  -3.650  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.677   0.475  -3.520  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.418   2.044  -0.650  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.966   4.052  -0.441  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.043   4.008   1.013  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.527   2.005   2.293  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.701  -1.250   1.847  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.452  -0.334   3.244  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.875  -0.256   0.107  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.529   0.292  -0.398  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.417   0.222  -2.759  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.468  -0.393  -4.192  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.639  -0.313  -1.807  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.378  -0.717   4.404  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.581   0.937   4.558  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.341   0.744   4.010  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    7    8
CONECT    8   34   35   36
CONECT    9   10   10   14
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15
CONECT   15   16   41   42
CONECT   16   17
CONECT   17   18   18   28
CONECT   18   19   43
CONECT   19   20   27   27
CONECT   20   21   21   26
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   25   26   26   46
CONECT   26   47
CONECT   27   28
CONECT   28   29
CONECT   29   48   49   50
END

HMDB0256944
     RDKit          3D
PYRAOXYSTROBIN
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.4548   -3.5132    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.4758    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.3514    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.3567    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213   -0.4919   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.5343   -1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4460   -2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.2298   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.8189    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.0167   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    3.1310    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    3.1061    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    1.9832    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.8476    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -0.2905    2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -0.0881    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -0.0054    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.1005    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    0.0340    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.0062   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.1439   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.1025   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.0890   -3.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -0.1423   -5.2869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -0.2402   -3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.1967   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.2025    1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.1814    2.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.3328    3.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -3.3749   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -4.3202    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -4.0353   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.1390    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.8356   -4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.8640   -3.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.4749   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.0438   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    4.0516   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    4.0083    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.0053    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.2502    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -0.3337    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.2558    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    0.2925   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.2217   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.3933   -4.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.3129   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -0.7171    4.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.9370    4.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    0.7445    4.0100 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid	Generator

Chemical Formula

C₂₂H₂₁ClN₂O₄

Average Molecular Weight

412.87

Monoisotopic Molecular Weight

412.1189849

IUPAC Name

methyl 2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate

Traditional Name

methyl 2-[2-({[5-(4-chlorophenyl)-2-methylpyrazol-3-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate

CAS Registry Number

Not Available

SMILES

COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC(=NN1C)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3

InChI Key

URXNNPCNKVAQRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl-beta-methoxyacrylates

Direct Parent

Phenyl-beta-methoxyacrylates

Alternative Parents

Substituents

Phenyl-beta-methoxyacrylate
Phenylpyrazole
Styrene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrazole
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.97	ALOGPS
logP	4.82	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	2.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.04 m³·mol⁻¹	ChemAxon
Polarizability	43.72 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]+	193.463	30932474
DeepCCS	[M-H]-	191.105	30932474
DeepCCS	[M-2H]-	225.314	30932474
DeepCCS	[M+Na]+	200.542	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.0	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.7	32859911
AllCCS	[M-H]-	196.8	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PYRAOXYSTROBIN	COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC(=NN1C)C1=CC=C(Cl)C=C1	4550.0	Standard polar	33892256
PYRAOXYSTROBIN	COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC(=NN1C)C1=CC=C(Cl)C=C1	3213.5	Standard non polar	33892256
PYRAOXYSTROBIN	COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC(=NN1C)C1=CC=C(Cl)C=C1	3145.8	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 - Pyraoxystrobin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0729000000-e76f7ef75916c382f6f4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyraoxystrobin 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75114049

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pyraoxystrobin (HMDB0256944)

MOL for HMDB0256944 (Pyraoxystrobin)

3D MOL for HMDB0256944 (Pyraoxystrobin)

3D SDF for HMDB0256944 (Pyraoxystrobin)

3D-SDF for HMDB0256944 (Pyraoxystrobin)

PDB for HMDB0256944 (Pyraoxystrobin)

3D PDB for HMDB0256944 (Pyraoxystrobin)

SMILES for HMDB0256944 (Pyraoxystrobin)

INCHI for HMDB0256944 (Pyraoxystrobin)

Structure for HMDB0256944 (Pyraoxystrobin)

3D Structure for HMDB0256944 (Pyraoxystrobin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra