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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:29:53 UTC

Update Date

2021-09-26 23:15:54 UTC

HMDB ID

HMDB0258764

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tebufenozide

Description

Tebufenozide 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. Based on a literature review a small amount of articles have been published on Tebufenozide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tebufenozide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tebufenozide 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

 
  Mrv1652307282022232D          
 
 26 27  0  0  0  0            999 V2000
   14.8913  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350   -9.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -9.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -8.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -11.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -10.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3263   -8.5388    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0258764
     RDKit          3D
Tebufenozide
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.7568    1.8314   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.6590   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.8491   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.8433    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.0715    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.2959    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.4773    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.6171    1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.1033   -0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.8639    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.3884   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -2.2308    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.0909   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.9503   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.2040   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.2881   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.3817   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.3804   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    1.6258   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.1692   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.2719    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -4.2048   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -3.5765    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -3.4587    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.3383   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    1.0984   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    0.8064   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    2.3269   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.8327    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    3.5244    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    3.0104   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.4477    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.0585    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.9975   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.8430   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    4.2267   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    3.0454   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    3.3467   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    3.3275   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    1.7717   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    0.7548   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    2.5079   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.6006   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -4.7378   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.6687   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -4.9829    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -4.6429    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.9656   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -3.2893    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.9899    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -4.0695    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.4517    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.2427   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1056   -2.0609 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

 
  Mrv1652307282022232D          
 
 26 27  0  0  0  0            999 V2000
   14.8913  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350   -9.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -9.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -8.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -11.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -10.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3263   -8.5388    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258764

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

> <INCHI_KEY>
QYPNKSZPJQQLRK-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68849389597964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.351079726333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.127173280604739

> <JCHEM_PKA_STRONGEST_BASIC>
-3.191229114933454

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
107.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258764
     RDKit          3D
Tebufenozide
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.7568    1.8314   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.6590   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.8491   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.8433    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.0715    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.2959    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.4773    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.6171    1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.1033   -0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.8639    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.3884   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -2.2308    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.0909   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.9503   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.2040   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.2881   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.3817   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.3804   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    1.6258   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.1692   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.2719    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -4.2048   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -3.5765    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -3.4587    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.3383   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    1.0984   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    0.8064   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    2.3269   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.8327    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    3.5244    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    3.0104   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.4477    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.0585    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.9975   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.8430   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    4.2267   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    3.0454   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    3.3467   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    3.3275   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    1.7717   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    0.7548   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    2.5079   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.6006   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -4.7378   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.6687   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -4.9829    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -4.6429    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.9656   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -3.2893    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.9899    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -4.0695    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.4517    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.2427   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1056   -2.0609 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      27.797 -19.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.797 -18.249   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.488 -17.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.102 -18.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.102 -19.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.488 -20.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.488 -22.099   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.793 -17.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.106 -17.479   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      30.492 -18.249   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      31.801 -17.479   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      33.110 -18.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.496 -17.479   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      29.106 -15.939   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      30.492 -19.943   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.801 -20.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.183 -20.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.492 -21.483   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.110 -19.635   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      35.805 -18.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.191 -17.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.191 -15.939   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.805 -15.169   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.496 -15.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.500 -15.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.809 -15.939   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    2   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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   13                                                       
CONECT   25   22   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0258764
HETATM    1  C1  UNL     1       6.757   1.831  -0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.494   2.659  -0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.287   1.849  -0.058  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.713   1.843   1.219  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.595   1.072   1.440  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.016   0.296   0.436  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.849  -0.477   0.790  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.485  -0.617   1.981  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.078  -1.103  -0.222  1.00  0.00           N  
HETATM   10  N2  UNL     1      -1.060  -1.864   0.075  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.345  -1.388  -0.022  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.275  -2.231   0.302  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.796  -0.091  -0.433  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.995   0.950  -0.843  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.484   2.204  -1.226  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.541   3.288  -1.661  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.841   2.382  -1.181  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.700   1.380  -0.780  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.185   1.626  -0.749  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.181   0.169  -0.414  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.821  -3.272   0.518  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.478  -4.205  -0.464  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.638  -3.576   0.583  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.448  -3.459   1.893  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.615   0.338  -0.786  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.747   1.098  -1.074  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.654   0.806  -0.520  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.640   2.327  -0.560  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.938   1.833   0.996  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.494   3.524   0.334  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.464   3.010  -1.422  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.152   2.448   2.022  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.134   1.058   2.440  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.392  -0.997  -1.223  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.947   0.843  -0.892  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.862   4.227  -1.195  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.501   3.045  -1.351  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.637   3.347  -2.765  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.281   3.327  -1.464  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.577   1.772  -1.777  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.677   0.755  -0.304  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.431   2.508  -0.109  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.878  -0.601  -0.102  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.681  -4.738  -1.024  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.170  -3.669  -1.146  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.023  -4.983   0.111  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.842  -4.643   0.374  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.193  -2.966  -0.169  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.990  -3.289   1.613  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.410  -3.990   1.753  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.760  -4.069   2.500  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.582  -2.452   2.334  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.207  -0.243  -1.587  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.196   1.106  -2.061  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   34
CONECT   10   11   21
CONECT   11   12   12   13
CONECT   13   14   14   20
CONECT   14   15   35
CONECT   15   16   17   17
CONECT   16   36   37   38
CONECT   17   18   39
CONECT   18   19   20   20
CONECT   19   40   41   42
CONECT   20   43
CONECT   21   22   23   24
CONECT   22   44   45   46
CONECT   23   47   48   49
CONECT   24   50   51   52
CONECT   25   26   26   53
CONECT   26   54
END

HMDB0258764
     RDKit          3D
Tebufenozide
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.7568    1.8314   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    2.6590   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.8491   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.8433    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.0715    1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.2959    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.4773    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.6171    1.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.1033   -0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.8639    0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -1.3884   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -2.2308    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.0909   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.9503   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.2040   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.2881   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.3817   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.3804   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    1.6258   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.1692   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.2719    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -4.2048   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -3.5765    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -3.4587    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.3383   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    1.0984   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    0.8064   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    2.3269   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.8327    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    3.5244    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    3.0104   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.4477    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    1.0585    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.9975   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.8430   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    4.2267   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    3.0454   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    3.3467   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    3.3275   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    1.7717   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    0.7548   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    2.5079   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -0.6006   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -4.7378   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.6687   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -4.9829    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -4.6429    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.9656   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -3.2893    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -3.9899    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -4.0695    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.4517    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.2427   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.1056   -2.0609 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 20 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide	ChEBI
N'-(t-butyl)-n'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine	ChEBI
3,5-Dimethylbenzoate 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide	Generator
Mimic	MeSH

Chemical Formula

C₂₂H₂₈N₂O₂

Average Molecular Weight

352.4699

Monoisotopic Molecular Weight

352.21507815

IUPAC Name

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide

Traditional Name

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide

CAS Registry Number

Not Available

SMILES

CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C

InChI Identifier

InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

InChI Key

QYPNKSZPJQQLRK-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
M-xylene
Xylene
Benzoyl
Carboxylic acid hydrazide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbohydrazide (CHEBI:38452 )
Pesticides (C18526 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0258764)

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	ALOGPS
logP	5.35	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.1 m³·mol⁻¹	ChemAxon
Polarizability	40.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	191.906	30932474
DeepCCS	[M-H]-	189.548	30932474
DeepCCS	[M-2H]-	223.454	30932474
DeepCCS	[M+Na]+	198.634	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.8	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tebufenozide	CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C	3337.3	Standard polar	33892256
Tebufenozide	CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C	2484.0	Standard non polar	33892256
Tebufenozide	CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C	2673.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tebufenozide,1TMS,isomer #1	CCC1=CC=C(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C)C=C1	2596.9	Semi standard non polar	33892256
Tebufenozide,1TMS,isomer #1	CCC1=CC=C(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C)C=C1	2648.1	Standard non polar	33892256
Tebufenozide,1TMS,isomer #1	CCC1=CC=C(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C)C=C1	3131.0	Standard polar	33892256
Tebufenozide,1TBDMS,isomer #1	CCC1=CC=C(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2859.7	Semi standard non polar	33892256
Tebufenozide,1TBDMS,isomer #1	CCC1=CC=C(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2846.8	Standard non polar	33892256
Tebufenozide,1TBDMS,isomer #1	CCC1=CC=C(C(=O)N(N(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3207.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tebufenozide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tebufenozide 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 - Tebufenozide LC-ESI-ITFT 21V, positive-QTOF	splash10-0002-0790000000-05a2830262be2c6762b7	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 31V, positive-QTOF	splash10-001i-0900000000-219ca556029f08b846b8	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 42V, positive-QTOF	splash10-001i-0900000000-ce776ad1ef28aaaeda50	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 52V, positive-QTOF	splash10-053r-0900000000-1ce18580c7acb70403ba	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 10V, positive-QTOF	splash10-000t-0690000000-286df98e7ddc638cd788	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 63V, positive-QTOF	splash10-0a59-1900000000-4fa65caa3887b7592277	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 24V, positive-QTOF	splash10-0002-0090000000-8da3726894472c4e486a	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 24V, negative-QTOF	splash10-0002-0900000000-b7f517825db415de5873	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 10V, negative-QTOF	splash10-0udi-0009000000-3fcabe3b2a5f718be865	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 21V, negative-QTOF	splash10-0002-0901000000-19e98e29e6f11e73c025	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 31V, negative-QTOF	splash10-0002-0900000000-5a86836cd344a04e9052	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 42V, negative-QTOF	splash10-0002-0900000000-efc8d7b95a5a735e918c	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide LC-ESI-ITFT 52V, negative-QTOF	splash10-0002-0900000000-7292333b8be0f9c2cd5b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide 60V, Negative-QTOF	splash10-052b-0900000000-1863fee6ed42be1a61be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide 45V, Negative-QTOF	splash10-0002-0900000000-24a9ab291af09895687a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide 60V, Negative-QTOF	splash10-0002-0900000000-efc8d7b95a5a735e918c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide 75V, Negative-QTOF	splash10-0a4j-0900000000-34c3aa26ec167a0376db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide 90V, Negative-QTOF	splash10-0a4j-0900000000-e5d0c2b8f0a4e9388554	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tebufenozide 75V, Negative-QTOF	splash10-0002-0900000000-7292333b8be0f9c2cd5b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebufenozide 10V, Positive-QTOF	splash10-0udi-0439000000-3386e497d8b7ebab5491	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebufenozide 20V, Positive-QTOF	splash10-001i-0943000000-d80795439b81389abaf4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebufenozide 40V, Positive-QTOF	splash10-0569-8900000000-48b41f53a5f12b82675c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebufenozide 10V, Negative-QTOF	splash10-0udi-0129000000-6c182fa41378fb05fbbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebufenozide 20V, Negative-QTOF	splash10-0udj-1897000000-c510bff2883ae07d9672	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tebufenozide 40V, Negative-QTOF	splash10-06re-6910000000-883be97fb40c16425585	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

82870

KEGG Compound ID

C18526

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tebufenozide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38452

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1696721

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 Tebufenozide (HMDB0258764)

MOL for HMDB0258764 (Tebufenozide)

3D MOL for HMDB0258764 (Tebufenozide)

3D SDF for HMDB0258764 (Tebufenozide)

3D-SDF for HMDB0258764 (Tebufenozide)

PDB for HMDB0258764 (Tebufenozide)

3D PDB for HMDB0258764 (Tebufenozide)

SMILES for HMDB0258764 (Tebufenozide)

INCHI for HMDB0258764 (Tebufenozide)

Structure for HMDB0258764 (Tebufenozide)

3D Structure for HMDB0258764 (Tebufenozide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra