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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:53 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259914

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xaliproden

Description

Xaliproden, also known as SR 57746, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Xaliproden. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xaliproden is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xaliproden 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


  Mrv1652306131722002D          

 28 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    2.7770    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0259914
     RDKit          3D
Xaliproden
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.6970    2.6790   -1.2973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422    1.5299   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456    1.7537   -0.1179 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    0.6000   -1.7916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    0.8902    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.6136    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.0241    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -0.3620    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.0881    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -0.5270    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.0125   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.3924   -1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.3768   -0.9498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.9965   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.7381   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -0.4834   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.4566   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -1.2436   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -0.0504    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.1808    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.3722    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    2.3604    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.1087    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.9254    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.6998   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.5889    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.6406    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.5438   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782    0.9031    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -0.2567    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.8535    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.7728   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.5661   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.7703   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.1458   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.8791   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -1.4549   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.2579   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.3819   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529   -2.0023   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -0.5971    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    1.4866    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    3.2818    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    2.8872    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    1.5183   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.4749    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.6686    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -2.6302    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.6039    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    0.7691   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
  9 28  2  0
 28  5  1  0
 27 10  1  0
 25 16  1  0
 24 19  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END


  Mrv1652306131722002D          

 28 31  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    2.7770    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 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
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259914

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2

> <INCHI_KEY>
WJJYZXPHLSLMGE-UHFFFAOYSA-N

> <FORMULA>
C24H22F3N

> <MOLECULAR_WEIGHT>
381.442

> <EXACT_MASS>
381.170434201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17106652488079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.230879539

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964059661334355

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
109.26120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xaliproden

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259914
     RDKit          3D
Xaliproden
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.6970    2.6790   -1.2973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422    1.5299   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456    1.7537   -0.1179 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    0.6000   -1.7916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    0.8902    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.6136    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.0241    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -0.3620    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.0881    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -0.5270    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.0125   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.3924   -1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.3768   -0.9498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.9965   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.7381   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -0.4834   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.4566   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -1.2436   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -0.0504    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.1808    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.3722    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    2.3604    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.1087    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.9254    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.6998   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.5889    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.6406    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.5438   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782    0.9031    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -0.2567    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.8535    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.7728   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.5661   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.7703   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.1458   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.8791   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -1.4549   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.2579   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.3819   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529   -2.0023   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -0.5971    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    1.4866    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    3.2818    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    2.8872    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    1.5183   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.4749    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.6686    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -2.6302    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.6039    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    0.7691   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
  9 28  2  0
 28  5  1  0
 27 10  1  0
 25 16  1  0
 24 19  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      18.672   3.080   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      16.568   2.516   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      18.108   5.184   0.000  0.00  0.00           F+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0259914
HETATM    1  F1  UNL     1      -6.697   2.679  -1.297  1.00  0.00           F  
HETATM    2  C1  UNL     1      -7.242   1.530  -0.780  1.00  0.00           C  
HETATM    3  F2  UNL     1      -8.446   1.754  -0.118  1.00  0.00           F  
HETATM    4  F3  UNL     1      -7.518   0.600  -1.792  1.00  0.00           F  
HETATM    5  C2  UNL     1      -6.268   0.890   0.154  1.00  0.00           C  
HETATM    6  C3  UNL     1      -6.671   0.614   1.450  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.759  -0.024   2.269  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.495  -0.362   1.793  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.094  -0.088   0.509  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.785  -0.527   0.032  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.272  -0.013  -1.043  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.966  -0.392  -1.592  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.202  -1.377  -0.950  1.00  0.00           N  
HETATM   14  C10 UNL     1       1.194  -0.996  -0.735  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.054  -0.738  -1.894  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.420  -0.483  -1.271  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.387  -1.457  -1.250  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.564  -1.244  -0.563  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.787  -0.050   0.115  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.947   0.181   0.832  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.143   1.372   1.531  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.189   2.360   1.528  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.034   2.109   0.799  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.830   0.925   0.103  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.652   0.700  -0.597  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.629  -1.589   0.456  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.077  -1.641   0.705  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.014   0.544  -0.287  1.00  0.00           C  
HETATM   29  H1  UNL     1      -7.678   0.903   1.774  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.016  -0.257   3.294  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.835  -0.853   2.498  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.850   0.773  -1.572  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.381   0.566  -1.802  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.220  -0.770  -2.656  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.163  -0.146  -0.025  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.635  -1.879  -0.180  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.087  -1.455  -2.689  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.795   0.258  -2.361  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.237  -2.382  -1.771  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.353  -2.002  -0.523  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.684  -0.597   0.834  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.087   1.487   2.075  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.364   3.282   2.072  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.290   2.887   0.802  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.949   1.518  -0.589  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.081  -2.475   0.851  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.238  -0.669   0.993  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.490  -2.630   0.365  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.189  -1.604   1.821  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.732   0.769  -1.324  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   28   28
CONECT   10   11   11   27
CONECT   11   12   32
CONECT   12   13   33   34
CONECT   13   14   26
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   17   25
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   24
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24   44
CONECT   24   25   25
CONECT   25   45
CONECT   26   27   46   47
CONECT   27   48   49
CONECT   28   50
END

HMDB0259914
     RDKit          3D
Xaliproden
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.6970    2.6790   -1.2973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422    1.5299   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456    1.7537   -0.1179 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176    0.6000   -1.7916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    0.8902    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.6136    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.0241    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952   -0.3620    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -0.0881    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -0.5270    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.0125   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.3924   -1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.3768   -0.9498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.9965   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.7381   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -0.4834   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.4566   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -1.2436   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -0.0504    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.1808    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.3722    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    2.3604    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    2.1087    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.9254    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.6998   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.5889    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.6406    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.5438   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782    0.9031    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -0.2567    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.8535    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.7728   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.5661   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -0.7703   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629   -0.1458   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.8791   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -1.4549   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    0.2579   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.3819   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529   -2.0023   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -0.5971    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0871    1.4866    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    3.2818    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    2.8872    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    1.5183   -0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -2.4749    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.6686    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -2.6302    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -1.6039    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316    0.7691   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
  9 28  2  0
 28  5  1  0
 27 10  1  0
 25 16  1  0
 24 19  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
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 14 35  1  0
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 26 47  1  0
 27 48  1  0
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View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,6-Tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine	ChEBI
1,2,3,6-Tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridine	ChEBI
1,2,3,6-Tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(a,a,a-trifluoro-m-tolyl)pyridine	Generator
1,2,3,6-Tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(α,α,α-trifluoro-m-tolyl)pyridine	Generator
SR 57746	HMDB
1-(2-(Naphth-2-yl)ethyl)-4-(3-trifluoromethylphenyl)-1,2,5,6-tetrahydropyridine hydrochloride	HMDB
1-(2-(Naphth-2-yl)ethyl)-4-(trifluoromethylphenyl)-1,2,5,6-tetrahydropyridine hydrochloride	HMDB
Xaliproden hydrochloride	HMDB

Chemical Formula

C₂₄H₂₂F₃N

Average Molecular Weight

381.442

Monoisotopic Molecular Weight

381.170434201

IUPAC Name

1-[2-(naphthalen-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

Traditional Name

xaliproden

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1

InChI Identifier

InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2

InChI Key

WJJYZXPHLSLMGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Trifluoromethylbenzene
Phenethylamine
Aralkylamine
Monocyclic benzene moiety
Hydropyridine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:48520 )
ring assembly (CHEBI:48520 )
naphthalenes (CHEBI:48520 )
tetrahydropyridine (CHEBI:48520 )
(trifluoromethyl)benzenes (CHEBI:48520 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0259914)

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	6.26	ALOGPS
logP	6.23	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.26 m³·mol⁻¹	ChemAxon
Polarizability	41.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	192.588	32859911
AllCCS	[M+H-H2O]+	189.911	32859911
AllCCS	[M+Na]+	195.762	32859911
AllCCS	[M+NH4]+	195.056	32859911
AllCCS	[M-H]-	187.462	32859911
AllCCS	[M+Na-2H]-	186.328	32859911
AllCCS	[M+HCOO]-	185.244	32859911
DeepCCS	[M+H]+	190.15	30932474
DeepCCS	[M-H]-	187.792	30932474
DeepCCS	[M-2H]-	221.845	30932474
DeepCCS	[M+Na]+	197.073	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.71 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2016 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2212.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	483.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	253.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	247.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	360.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	901.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	943.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1402.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	767.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1984.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	476.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	232.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	155.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xaliproden	FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1	3331.8	Standard polar	33892256
Xaliproden	FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1	2673.1	Standard non polar	33892256
Xaliproden	FC(F)(F)C1=CC(=CC=C1)C1=CCN(CCC2=CC3=CC=CC=C3C=C2)CC1	2812.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xaliproden GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0962000000-5ceccaa41d5ff2006d1c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xaliproden 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xaliproden 10V, Positive-QTOF	splash10-001i-0109000000-cfc295a33dfd7c25285b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xaliproden 20V, Positive-QTOF	splash10-0a5c-0897000000-f37f78e073a0d2babb29	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xaliproden 40V, Positive-QTOF	splash10-0a4i-0911000000-891b585e4ff1e1c3f1c6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xaliproden 10V, Negative-QTOF	splash10-001i-0009000000-1333266076e1b838b4dc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xaliproden 20V, Negative-QTOF	splash10-003r-0169000000-ae71d361402d168cade4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xaliproden 40V, Negative-QTOF	splash10-0kdi-2690000000-1419a73b0414be098ef0	2017-07-26	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

DB06393

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Xaliproden

METLIN ID

Not Available

PubChem Compound

128919

PDB ID

Not Available

ChEBI ID

48520

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 Xaliproden (HMDB0259914)

MOL for HMDB0259914 (Xaliproden)

3D MOL for HMDB0259914 (Xaliproden)

3D SDF for HMDB0259914 (Xaliproden)

3D-SDF for HMDB0259914 (Xaliproden)

PDB for HMDB0259914 (Xaliproden)

3D PDB for HMDB0259914 (Xaliproden)

SMILES for HMDB0259914 (Xaliproden)

INCHI for HMDB0259914 (Xaliproden)

Structure for HMDB0259914 (Xaliproden)

3D Structure for HMDB0259914 (Xaliproden)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra