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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 14:31:15 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242366

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R)-trans-Phenothrin

Description

Phenothrin, also known as sumithrin or hegor antipoux, belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. Based on a literature review a significant number of articles have been published on Phenothrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-trans-phenothrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-trans-Phenothrin 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

  Mrv1652307282022242D          

 26 28  0  0  0  0            999 V2000
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0250789
     RDKit          3D
m-Phenoxybenzyl (1R-cis)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarb...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -2.1642   -2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -1.6800   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -2.4220    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.6097   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.1173    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    1.0051    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    0.8026    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    0.2997    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.1519    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.9381    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.3739    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    2.6578    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    3.0054   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    2.1140   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.8036   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -0.0852   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.8926   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.4461   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.2368   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295   -2.4994   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -2.9584   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -2.1469   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.4570   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.2337    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.4606    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.0962    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -2.6383   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.9645   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -1.3515   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -2.9588    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -1.7441    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -3.1848    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.1096   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.8964    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.4457   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.5014    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.1370    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    3.3379    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    4.0368    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    2.4116   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    0.5552   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331   -0.8909   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.1522   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -3.9480   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.5224   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -0.5497   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.5142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    2.2178    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    1.8802    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    3.1535    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.9136   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    1.9393    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  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  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 24  5  1  0
 23 11  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

  Mrv1652307282022242D          

 26 28  0  0  0  0            999 V2000
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242366

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <INCHI_KEY>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <FORMULA>
C23H26O3

> <MOLECULAR_WEIGHT>
350.4507

> <EXACT_MASS>
350.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2035850674092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.571767122333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69143746770052

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
103.83829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenothrin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250789
     RDKit          3D
m-Phenoxybenzyl (1R-cis)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarb...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -2.1642   -2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -1.6800   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -2.4220    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.6097   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.1173    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    1.0051    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    0.8026    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    0.2997    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.1519    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.9381    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.3739    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    2.6578    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    3.0054   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    2.1140   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.8036   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -0.0852   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.8926   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.4461   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.2368   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295   -2.4994   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -2.9584   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -2.1469   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.4570   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.2337    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.4606    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.0962    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -2.6383   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.9645   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -1.3515   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -2.9588    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -1.7441    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -3.1848    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.1096   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.8964    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.4457   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.5014    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.1370    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    3.3379    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    4.0368    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    2.4116   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    0.5552   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331   -0.8909   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.1522   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -3.9480   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.5224   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -0.5497   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.5142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    2.2178    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    1.8802    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    3.1535    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.9136   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    1.9393    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  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  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 24  5  1  0
 23 11  1  0
 22 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  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  C   UNK     0       0.564  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.155  -3.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.514  -3.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.441 -11.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.774 -10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.107 -10.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.773  -3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.439  -4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.774  -9.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.107  -9.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.107  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.231  -6.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.773  -6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.106  -6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.439  -5.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.441  -8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.107  -5.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.565  -5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.438  -6.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.438  -8.264   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.772  -5.954   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.441  -6.724   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   12                                                       
CONECT    9    8   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    8   19                                                       
CONECT   13   16   20                                                       
CONECT   14   17   19                                                       
CONECT   15   17   25                                                       
CONECT   16    1    2   13                                                  
CONECT   17    9   14   15                                                  
CONECT   18   10   11   26                                                  
CONECT   19   12   14   26                                                  
CONECT   20   13   21   23                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   24   25                                                  
CONECT   23    3    4   20   21                                             
CONECT   24   22                                                            
CONECT   25   15   22                                                       
CONECT   26   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0242366
HETATM    1  C1  UNL     1      -7.380  -1.163   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.914  -1.059   0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.013  -2.055   0.742  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.381  -0.104  -0.630  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.946   0.055  -0.884  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.939   0.124   0.190  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.566  -0.376  -0.086  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.868  -0.985   0.765  1.00  0.00           O  
HETATM    9  O2  UNL     1      -1.012  -0.168  -1.341  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.259  -0.585  -1.721  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.348   0.011  -0.901  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.136   1.051  -0.011  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.170   1.571   0.732  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.461   1.077   0.620  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.709   0.044  -0.255  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.903  -0.486  -0.425  1.00  0.00           O  
HETATM   17  C14 UNL     1       6.167  -0.579  -0.182  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.894   0.181   0.693  1.00  0.00           C  
HETATM   19  C16 UNL     1       8.266   0.013   0.898  1.00  0.00           C  
HETATM   20  C17 UNL     1       8.925  -0.948   0.200  1.00  0.00           C  
HETATM   21  C18 UNL     1       8.245  -1.743  -0.695  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.901  -1.569  -0.886  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.609  -0.461  -1.001  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.365   1.408  -0.402  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.544   2.146  -1.404  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.277   2.277   0.432  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.783  -0.118   0.368  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.635  -1.631   1.301  1.00  0.00           H  
HETATM   29  H3  UNL     1      -7.894  -1.654  -0.524  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.858  -1.829   1.829  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.460  -3.088   0.732  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.063  -2.116   0.190  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.059   0.629  -1.093  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.549  -0.304  -1.878  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.286  -0.096   1.228  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.389  -1.690  -1.697  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.443  -0.264  -2.765  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.150   1.467   0.107  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.995   2.387   1.428  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.233   1.539   1.241  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.411   0.946   1.259  1.00  0.00           H  
HETATM   42  H16 UNL     1       8.778   0.644   1.600  1.00  0.00           H  
HETATM   43  H17 UNL     1       9.999  -1.097   0.344  1.00  0.00           H  
HETATM   44  H18 UNL     1       8.770  -2.516  -1.256  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.400  -2.206  -1.592  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.856  -1.277  -1.679  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.260   1.567  -2.288  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.176   2.999  -1.788  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.690   2.641  -0.891  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.040   1.618   0.907  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.678   2.735   1.224  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.779   3.035  -0.229  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   24   34
CONECT    6    7   24   35
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   36   37
CONECT   11   12   12   23
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   23   23
CONECT   16   17
CONECT   17   18   18   22
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   45
CONECT   23   46
CONECT   24   25   26
CONECT   25   47   48   49
CONECT   26   50   51   52
END

HMDB0250789
     RDKit          3D
m-Phenoxybenzyl (1R-cis)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarb...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.7783   -2.1642   -2.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653   -1.6800   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4418   -2.4220    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.6097   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.1173    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470    1.0051    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    0.8026    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    0.2997    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.1519    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    0.9381    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.3739    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    2.6578    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    3.0054   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    2.1140   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.8036   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -0.0852   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.8926   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.4461   -1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973   -1.2368   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295   -2.4994   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -2.9584   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -2.1469   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    0.4570   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    1.2337    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.4606    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.0962    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -2.6383   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -2.9645   -2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -1.3515   -3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -2.9588    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -1.7441    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -3.1848    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.1096   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.8964    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.4457   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.5014    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -0.1370    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    3.3379    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    4.0368    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    2.4116   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1847    0.5552   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331   -0.8909   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.1522   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -3.9480   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.5224   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -0.5497   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    0.5142    2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    2.2178    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    1.8802    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964    3.1535    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    1.9136   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0564    1.9393    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  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  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester	ChEBI
Sumithrin	ChEBI
Hegor antipoux	Kegg
2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate (3-phenoxyphenyl)methyl ester	Generator
(3-Phenoxyphenyl)methyl cis,trans-(+)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate	MeSH
D-Phenothrin	MeSH
Phenothrin, (1R-cis)-isomer	MeSH
Phenothrin, (1R-trans)-isomer	MeSH
Phenothrin, (1S-cis)-isomer	MeSH
Phenothrin, (1S-trans)-isomer	MeSH
Phenothrin, (cis-(+-))-isomer	MeSH
Phenothrin, (trans-(+-))-isomer	MeSH
m-Phenoxybenzyl (1R-cis)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid	Generator

Chemical Formula

C₂₃H₂₆O₃

Average Molecular Weight

350.4507

Monoisotopic Molecular Weight

350.188194698

IUPAC Name

(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

Traditional Name

phenothrin

CAS Registry Number

Not Available

SMILES

CC(C)=CC1C(C(=O)OCC2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C

InChI Identifier

InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

InChI Key

SBNFWQZLDJGRLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Pyrethroids

Alternative Parents

Substituents

Pyrethroid skeleton
Diphenylether
Diaryl ether
Aromatic monoterpenoid
Benzyloxycarbonyl
Monocyclic monoterpenoid
Monoterpenoid
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Cyclopropanecarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cyclopropanes (CHEBI:34916 )
Pyrethroid insecticides (C14387 )

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	6.42	ALOGPS
logP	5.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.84 m³·mol⁻¹	ChemAxon
Polarizability	39.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.477	30932474
DeepCCS	[M-H]-	186.119	30932474
DeepCCS	[M-2H]-	220.317	30932474
DeepCCS	[M+Na]+	195.56	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-trans-Phenothrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-trans-Phenothrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-trans-Phenothrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-trans-Phenothrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00e9-5900000000-82828ceb9c78ca715405	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R)-trans-Phenothrin 45V, Negative-QTOF	splash10-0a4i-0009000000-40229bc9204047a90696	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R)-trans-Phenothrin 60V, Negative-QTOF	splash10-0a4i-0009000000-ef289d9b6c43e9ffbab1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R)-trans-Phenothrin 15V, Negative-QTOF	splash10-0002-0009000000-aaf1dcdf1335b088a86b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R)-trans-Phenothrin 30V, Negative-QTOF	splash10-0a4i-0009000000-b8fdf60d2da1b9af6def	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R)-trans-Phenothrin 90V, Positive-QTOF	splash10-0a6u-0900000000-c9855a3f9fc537fb0bcf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1R)-trans-Phenothrin 45V, Positive-QTOF	splash10-0a4l-0900000000-efa2e4a7c20189b908ea	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 10V, Positive-QTOF	splash10-0udi-0409000000-29f91143368a5e163638	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 20V, Positive-QTOF	splash10-0udi-3935000000-1f5ba52cfd1331e3c829	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 40V, Positive-QTOF	splash10-0pvi-7900000000-a7c057d4e94614b05bf6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 10V, Negative-QTOF	splash10-0002-0109000000-2146ad06bc95b25bf442	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 20V, Negative-QTOF	splash10-0002-2809000000-986cbdb101e42868e61b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 40V, Negative-QTOF	splash10-0006-9400000000-8f041a7fa0db67d9ea24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 10V, Positive-QTOF	splash10-0f7k-2794000000-e3308d4427a553ee9e33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 20V, Positive-QTOF	splash10-001i-2913000000-92692d151e0539f88ca0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 40V, Positive-QTOF	splash10-001i-7900000000-c59f160f7452c1b7d545	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 10V, Negative-QTOF	splash10-0002-0309000000-1a857626b5331003790e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 20V, Negative-QTOF	splash10-00di-0901000000-e1b9792b83ff015d64f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-trans-Phenothrin 40V, Negative-QTOF	splash10-0006-9322000000-254c9ac19a5f51b0b4b2	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

DB13717

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007353

KNApSAcK ID

Not Available

Chemspider ID

4603

KEGG Compound ID

C14387

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenothrin

METLIN ID

Not Available

PubChem Compound

4767

PDB ID

Not Available

ChEBI ID

34916

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 (1R)-trans-Phenothrin (HMDB0242366)

MOL for HMDB0242366 ((1R)-trans-Phenothrin)

3D MOL for HMDB0242366 ((1R)-trans-Phenothrin)

3D SDF for HMDB0242366 ((1R)-trans-Phenothrin)

3D-SDF for HMDB0242366 ((1R)-trans-Phenothrin)

PDB for HMDB0242366 ((1R)-trans-Phenothrin)

3D PDB for HMDB0242366 ((1R)-trans-Phenothrin)

SMILES for HMDB0242366 ((1R)-trans-Phenothrin)

INCHI for HMDB0242366 ((1R)-trans-Phenothrin)

Structure for HMDB0242366 ((1R)-trans-Phenothrin)

3D Structure for HMDB0242366 ((1R)-trans-Phenothrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra