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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:54:22 UTC

Update Date

2021-09-26 23:08:37 UTC

HMDB ID

HMDB0254547

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methoxyfenozide

Description

Methoxyfenozide belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Methoxyfenozide is an extremely weak basic (essentially neutral) compound (based on its pKa). Methoxyfenozide is a potentially toxic compound. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxyfenozide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxyfenozide 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

 
  Mrv0541 09271210052D          
 
 27 28  0  0  0  0            999 V2000
    6.4350  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -12.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -13.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -11.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222  -11.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4511  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969  -10.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -12.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332  -12.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043  -12.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -13.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366  -12.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1778  -11.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923  -11.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925  -10.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658   -9.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4512  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1775  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6175  -11.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3344  -11.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0254547
     RDKit          3D
Methoxyfenozide
 55 56  0  0  0  0  0  0  0  0999 V2000
    7.5471    0.9564   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    0.8398   -0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.1401   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -0.5061    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -1.2086    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.2471    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.5936    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.6601    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.6013    1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.0902   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -0.1732   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.7315    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.6553    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    0.8856    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    2.0853    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.3199    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    3.5976    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.3750    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    0.1952    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012   -0.8655    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.0057    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.3074   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.8723   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.4922   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.9802   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.0918   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.7927   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    1.4083   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.0698   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    1.5597    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.4727    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.7229    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -1.8171    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.8842   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    2.8260    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    3.8006    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    3.5624    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    4.3957    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    1.5576    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.4126    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.2719   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -1.7053    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.9276    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -2.9401   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.2474   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.7390   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -3.2660   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -2.8714   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -2.1113    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.6527   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.0940   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.1359   -3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.9796   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    0.2181   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.8226   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  7 26  2  0
 26 27  1  0
 26  3  1  0
 21 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 10 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

 
  Mrv0541 09271210052D          
 
 27 28  0  0  0  0            999 V2000
    6.4350  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -12.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -13.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -11.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222  -11.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4511  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969  -10.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -12.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332  -12.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043  -12.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -13.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366  -12.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1778  -11.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923  -11.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925  -10.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1658   -9.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4512  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1775  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6175  -11.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3344  -11.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254547

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

> <INCHI_KEY>
QCAWEPFNJXQPAN-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.4693

> <EXACT_MASS>
368.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42174890146423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-N'-(3-methoxy-2-methylbenzoyl)-3,5-dimethylbenzohydrazide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.748839795666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903104787930626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0480438754365147

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
108.96189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyfenozide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254547
     RDKit          3D
Methoxyfenozide
 55 56  0  0  0  0  0  0  0  0999 V2000
    7.5471    0.9564   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    0.8398   -0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.1401   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -0.5061    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -1.2086    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.2471    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.5936    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.6601    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.6013    1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.0902   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -0.1732   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.7315    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.6553    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    0.8856    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    2.0853    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.3199    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    3.5976    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.3750    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    0.1952    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012   -0.8655    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.0057    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.3074   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.8723   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.4922   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.9802   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.0918   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.7927   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    1.4083   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.0698   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    1.5597    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.4727    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.7229    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -1.8171    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.8842   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    2.8260    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    3.8006    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    3.5624    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    4.3957    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    1.5576    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.4126    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.2719   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -1.7053    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.9276    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -2.9401   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.2474   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.7390   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -3.2660   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -2.8714   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -2.1113    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.6527   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.0940   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.1359   -3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.9796   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    0.2181   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.8226   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  7 26  2  0
 26 27  1  0
 26  3  1  0
 21 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 10 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  C   UNK     0      12.012 -21.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.012 -23.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.346 -23.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.679 -23.177   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.679 -21.637   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.346 -20.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.678 -20.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.346 -25.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.041 -20.867   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.374 -21.637   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      18.708 -20.867   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      20.042 -21.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.375 -20.867   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.047 -19.327   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.374 -23.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.729 -24.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.061 -24.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.374 -24.871   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.042 -23.023   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.732 -21.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.066 -20.881   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.066 -19.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.709 -18.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.376 -19.327   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.731 -23.177   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.419 -21.663   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.757 -20.891   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    5   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   20   24                                                  
CONECT   14    9                                                            
CONECT   15   10   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20   13   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13                                                       
CONECT   25   20                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0254547
HETATM    1  C1  UNL     1       7.547   0.956  -0.771  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.167   0.840  -0.903  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.331   0.140  -0.057  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.878  -0.506   1.015  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.062  -1.209   1.868  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.710  -1.247   1.627  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.108  -0.594   0.534  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.700  -0.660   0.378  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.115  -1.601   1.067  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.809   0.090  -0.376  1.00  0.00           N  
HETATM   11  N2  UNL     1      -0.618  -0.173  -0.381  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.341   0.731   0.378  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.573   1.655   0.910  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.745   0.886   0.706  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.131   2.085   1.355  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.419   2.320   1.746  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.787   3.598   2.410  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.391   1.375   1.512  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.082   0.195   0.890  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.101  -0.866   0.619  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.749   0.006   0.511  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.023  -1.307  -1.159  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.174  -1.872  -1.972  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.465  -2.492  -0.310  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.069  -0.980  -2.168  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.944   0.092  -0.292  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.480   0.793  -1.480  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.018   1.408  -1.674  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.960  -0.070  -0.603  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.786   1.560   0.143  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.957  -0.473   1.204  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.493  -1.723   2.717  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.076  -1.817   2.321  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.066   0.884  -0.957  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.373   2.826   1.535  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.848   3.801   2.150  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.577   3.562   3.489  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.149   4.396   1.960  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.418   1.558   1.824  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.085  -0.413   0.688  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.884  -1.272  -0.401  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.941  -1.705   1.326  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.557  -0.928   0.050  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.307  -2.940  -1.821  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.047  -1.247  -1.756  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.057  -1.739  -3.061  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.674  -3.266  -0.203  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.403  -2.871  -0.700  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.623  -2.111   0.722  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.954  -1.653  -2.120  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.401   0.094  -2.085  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.661  -1.136  -3.203  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.397   0.980  -2.150  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.833   0.218  -2.173  1.00  0.00           H  
HETATM   55  H28 UNL     1       3.128   1.823  -1.294  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8   26   26
CONECT    8    9    9   10
CONECT   10   11   34
CONECT   11   12   22
CONECT   12   13   13   14
CONECT   14   15   15   21
CONECT   15   16   35
CONECT   16   17   18   18
CONECT   17   36   37   38
CONECT   18   19   39
CONECT   19   20   21   21
CONECT   20   40   41   42
CONECT   21   43
CONECT   22   23   24   25
CONECT   23   44   45   46
CONECT   24   47   48   49
CONECT   25   50   51   52
CONECT   26   27
CONECT   27   53   54   55
END

HMDB0254547
     RDKit          3D
Methoxyfenozide
 55 56  0  0  0  0  0  0  0  0999 V2000
    7.5471    0.9564   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    0.8398   -0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.1401   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -0.5061    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -1.2086    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.2471    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.5936    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -0.6601    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.6013    1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    0.0902   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -0.1732   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.7315    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.6553    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    0.8856    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    2.0853    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.3199    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    3.5976    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.3750    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    0.1952    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012   -0.8655    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486    0.0057    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.3074   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.8723   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.4922   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.9802   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.0918   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.7927   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    1.4083   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.0698   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    1.5597    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.4727    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.7229    2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -1.8171    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.8842   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    2.8260    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    3.8006    2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    3.5624    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    4.3957    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178    1.5576    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -0.4126    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.2719   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415   -1.7053    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.9276    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -2.9401   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.2474   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.7390   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -3.2660   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -2.8714   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -2.1113    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.6527   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.0940   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.1359   -3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.9796   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    0.2181   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.8226   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  7 26  2  0
 26 27  1  0
 26  3  1  0
 21 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 10 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide	ChEBI
N'-(tert-butyl)-n'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide	ChEBI
N-Tert-butyl-n'-(3-methoxy-O-toluoyl)-3,5-xylohydrazide	ChEBI
3-Methoxy-2-methylbenzoate 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide	Generator

Chemical Formula

C₂₂H₂₈N₂O₃

Average Molecular Weight

368.4693

Monoisotopic Molecular Weight

368.209992772

IUPAC Name

N-tert-butyl-N'-(3-methoxy-2-methylbenzoyl)-3,5-dimethylbenzohydrazide

Traditional Name

methoxyfenozide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C

InChI Identifier

InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

InChI Key

QCAWEPFNJXQPAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids and derivatives

Alternative Parents

Substituents

Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
M-xylene
Xylene
Phenol ether
Methoxybenzene
Alkyl aryl ether
Toluene
Carboxylic acid derivative
Ether
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbohydrazide (CHEBI:38449 )
monomethoxybenzene (CHEBI:38449 )
Pesticides (C18525 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0254547)

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	3.51	ALOGPS
logP	4.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.96 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.985	30932474
DeepCCS	[M-H]-	186.627	30932474
DeepCCS	[M-2H]-	220.764	30932474
DeepCCS	[M+Na]+	195.976	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	197.9	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methoxyfenozide	COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C	3331.5	Standard polar	33892256
Methoxyfenozide	COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C	2526.3	Standard non polar	33892256
Methoxyfenozide	COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C	2713.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methoxyfenozide,1TMS,isomer #1	COC1=CC=CC(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C)=C1C	2665.7	Semi standard non polar	33892256
Methoxyfenozide,1TMS,isomer #1	COC1=CC=CC(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C)=C1C	2758.4	Standard non polar	33892256
Methoxyfenozide,1TMS,isomer #1	COC1=CC=CC(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C)=C1C	3278.3	Standard polar	33892256
Methoxyfenozide,1TBDMS,isomer #1	COC1=CC=CC(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C	2935.5	Semi standard non polar	33892256
Methoxyfenozide,1TBDMS,isomer #1	COC1=CC=CC(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C	2949.5	Standard non polar	33892256
Methoxyfenozide,1TBDMS,isomer #1	COC1=CC=CC(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C	3346.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyfenozide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3900000000-011e0caa80c419b19333	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyfenozide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 45V, Positive-QTOF	splash10-0002-0900000000-2e114f00be4a3cd0c643	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 60V, Positive-QTOF	splash10-000t-1900000000-0d87bd9840e6006f155b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 90V, Negative-QTOF	splash10-0597-2900000000-c0890827c2ed287931fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 45V, Negative-QTOF	splash10-0002-0900000000-611f9cf2d929222bdb76	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 45V, Negative-QTOF	splash10-0002-0900000000-728c97c3cf3ca4db55c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 60V, Negative-QTOF	splash10-052b-0900000000-fca5725cc0a78cd11880	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 30V, Negative-QTOF	splash10-0002-0900000000-f441c2209bfb7d492899	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 75V, Negative-QTOF	splash10-0a4j-0900000000-347803449b63bfaa0242	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 35V, Negative-QTOF	splash10-0002-0900000000-ef6d15df1fb3434e622c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 30V, Negative-QTOF	splash10-0002-0900000000-8818e52e4d4456c53201	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 15V, Negative-QTOF	splash10-014j-0509000000-2b72977d568d0312357d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 15V, Negative-QTOF	splash10-014i-0009000000-69cab2d9c74c8196ae3f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 35V, Positive-QTOF	splash10-03di-0009000000-8f3ada25062a163708d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 60V, Positive-QTOF	splash10-052e-3900000000-14bdbcfdf10faf657fc2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 75V, Positive-QTOF	splash10-052f-9800000000-cfd3d4fa4a29612a5188	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 90V, Positive-QTOF	splash10-0006-9300000000-663324c0f959e2299195	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 75V, Positive-QTOF	splash10-0537-4900000000-60b726302ecd55e757a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 75V, Positive-QTOF	splash10-0537-4900000000-02f54a8b1f9367973969	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methoxyfenozide 30V, Positive-QTOF	splash10-0002-0900000000-d5105e430ff55c026a8f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyfenozide 10V, Positive-QTOF	splash10-014i-0109000000-45f4c13afd1b34033d74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyfenozide 20V, Positive-QTOF	splash10-03xs-0429000000-dc9ffba5d12cceaac8ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyfenozide 40V, Positive-QTOF	splash10-0104-8910000000-c259c166e23f3f65df9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyfenozide 10V, Negative-QTOF	splash10-014i-0119000000-91173d084ff15cd9585b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyfenozide 20V, Negative-QTOF	splash10-014j-1569000000-695028e2b02eb20ad466	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyfenozide 40V, Negative-QTOF	splash10-06rg-6920000000-b31f821ebd3d27a1f2f0	2016-08-03	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

C18525

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38449

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 Methoxyfenozide (HMDB0254547)

MOL for HMDB0254547 (Methoxyfenozide)

3D MOL for HMDB0254547 (Methoxyfenozide)

3D SDF for HMDB0254547 (Methoxyfenozide)

3D-SDF for HMDB0254547 (Methoxyfenozide)

PDB for HMDB0254547 (Methoxyfenozide)

3D PDB for HMDB0254547 (Methoxyfenozide)

SMILES for HMDB0254547 (Methoxyfenozide)

INCHI for HMDB0254547 (Methoxyfenozide)

Structure for HMDB0254547 (Methoxyfenozide)

3D Structure for HMDB0254547 (Methoxyfenozide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra