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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:04:02 UTC

Update Date

2021-09-26 23:04:39 UTC

HMDB ID

HMDB0252217

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenpropidin

Description

Fenpropidin belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Fenpropidin is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenpropidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenpropidin 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

HMDB0252217
     RDKit          3D
Fenpropidin
 51 52  0  0  0  0  0  0  0  0999 V2000
    2.5188   -2.3474   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.6088   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.6547   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.0204   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.7762   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1781    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.1545   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.6986    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.3990    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -0.0957    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.1705    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.9095   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.3148   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.1481   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.1244   -0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.5448   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    1.8410    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.0174    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.3596    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.3533    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -3.3692   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -2.4475   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.8558   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.0497    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -1.0825   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.7021   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.8250   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.7933    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.6221    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985   -0.6712    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.9957    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -0.7511    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.7849   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.6060   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.5067    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.7714    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    2.2819   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.9596   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9580   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.2845   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    0.3257   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.8189   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    2.1278    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    2.9057    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    1.7730   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.5567    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    0.9189    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.7309    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -1.0159    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.3520    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.3860    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  4  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
M  END


  Mrv1572004191602172D          

 20 21  0  0  0  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252217

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3

> <INCHI_KEY>
MGNFYQILYYYUBS-UHFFFAOYSA-N

> <FORMULA>
C19H31N

> <MOLECULAR_WEIGHT>
273.464

> <EXACT_MASS>
273.245650002

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.268457405858214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-tert-butylphenyl)methyl]propyl}piperidine

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.408267681666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.082402122401763

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
89.2362

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenpropidin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252217
     RDKit          3D
Fenpropidin
 51 52  0  0  0  0  0  0  0  0999 V2000
    2.5188   -2.3474   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.6088   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.6547   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.0204   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.7762   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1781    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.1545   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.6986    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.3990    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -0.0957    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.1705    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.9095   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.3148   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.1481   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.1244   -0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.5448   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    1.8410    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.0174    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.3596    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.3533    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -3.3692   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -2.4475   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.8558   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.0497    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -1.0825   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.7021   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.8250   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.7933    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.6221    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985   -0.6712    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.9957    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -0.7511    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.7849   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.6060   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.5067    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.7714    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    2.2819   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.9596   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9580   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.2845   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    0.3257   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.8189   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    2.1278    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    2.9057    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    1.7730   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.5567    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    0.9189    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.7309    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -1.0159    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.3520    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.3860    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  4  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.106  14.836   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.566  17.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.667   9.240   0.000  0.00  0.00           N+0
CONECT    1   16                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   13                                                       
CONECT    8   10   17                                                       
CONECT    9   11   17                                                       
CONECT   10    8   18                                                       
CONECT   11    9   18                                                       
CONECT   12    6   20                                                       
CONECT   13    7   20                                                       
CONECT   14   16   17                                                       
CONECT   15   16   20                                                       
CONECT   16    1   14   15                                                  
CONECT   17    8    9   14                                                  
CONECT   18   10   11   19                                                  
CONECT   19    2    3    4   18                                             
CONECT   20   12   13   15                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0252217
HETATM    1  C1  UNL     1       2.519  -2.347  -1.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.455  -1.609  -0.898  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.205  -1.655  -1.758  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.979  -1.020  -1.170  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.875  -1.776  -0.419  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.980  -1.178   0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.274   0.155  -0.019  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.503   0.699   0.618  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.412   0.399   2.093  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.676  -0.096   0.050  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.671   2.171   0.358  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.394   0.910  -0.759  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.255   0.315  -1.328  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.828  -0.148  -0.794  1.00  0.00           C  
HETATM   15  N1  UNL     1       3.083   0.124  -0.199  1.00  0.00           N  
HETATM   16  C15 UNL     1       3.371   1.545  -0.282  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.764   1.841   0.234  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.183   1.017   1.396  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.655  -0.360   1.493  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.168  -0.353   1.142  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.143  -3.369  -1.874  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.450  -2.447  -1.124  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.615  -1.856  -2.673  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.375  -2.050   0.074  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.483  -1.083  -2.695  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.024  -2.702  -2.112  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.632  -2.825  -0.312  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.657  -1.793   0.704  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.422   0.622   2.522  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.699  -0.671   2.236  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.201   0.996   2.598  1.00  0.00           H  
HETATM   32  H12 UNL     1      -6.128  -0.751   0.830  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.358  -0.785  -0.764  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.383   0.606  -0.420  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.518   2.507   1.006  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.784   2.771   0.550  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.029   2.282  -0.702  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.598   1.960  -0.894  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.601   0.958  -1.902  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.743   0.284  -1.830  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.970   0.326  -0.227  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.359   1.819  -1.354  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.578   2.128   0.218  1.00  0.00           H  
HETATM   44  H24 UNL     1       4.772   2.906   0.554  1.00  0.00           H  
HETATM   45  H25 UNL     1       5.521   1.773  -0.604  1.00  0.00           H  
HETATM   46  H26 UNL     1       5.039   1.557   2.370  1.00  0.00           H  
HETATM   47  H27 UNL     1       6.315   0.919   1.308  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.838  -0.731   2.526  1.00  0.00           H  
HETATM   49  H29 UNL     1       5.147  -1.016   0.734  1.00  0.00           H  
HETATM   50  H30 UNL     1       2.757  -1.352   1.251  1.00  0.00           H  
HETATM   51  H31 UNL     1       2.666   0.386   1.830  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   14   24
CONECT    3    4   25   26
CONECT    4    5    5   13
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   12
CONECT    8    9   10   11
CONECT    9   29   30   31
CONECT   10   32   33   34
CONECT   11   35   36   37
CONECT   12   13   13   38
CONECT   13   39
CONECT   14   15   40   41
CONECT   15   16   20
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   50   51
END

HMDB0252217
     RDKit          3D
Fenpropidin
 51 52  0  0  0  0  0  0  0  0999 V2000
    2.5188   -2.3474   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -1.6088   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.6547   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.0204   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.7762   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1781    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.1545   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.6986    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.3990    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -0.0957    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712    2.1705    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.9095   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.3148   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.1481   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.1244   -0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.5448   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    1.8410    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.0174    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.3596    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.3533    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -3.3692   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -2.4475   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.8558   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.0497    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -1.0825   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.7021   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -2.8250   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.7933    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.6221    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985   -0.6712    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.9957    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -0.7511    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584   -0.7849   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825    0.6060   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    2.5067    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.7714    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    2.2819   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    1.9596   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9580   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.2845   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    0.3257   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.8189   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    2.1278    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    2.9057    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    1.7730   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.5567    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    0.9189    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.7309    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -1.0159    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568   -1.3520    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.3860    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13  4  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)piperidine	ChEBI
Fenpropidine hydrochloride	MeSH
Fenpropidine sulfate	MeSH
1-(2-Methyl-3-(4-(2-methyl-2-propanyl)phenyl)propyl)piperidine	MeSH
Fenpropidine	MeSH
Fenpropidin	MeSH

Chemical Formula

C₁₉H₃₁N

Average Molecular Weight

273.464

Monoisotopic Molecular Weight

273.245650002

IUPAC Name

1-{2-[(4-tert-butylphenyl)methyl]propyl}piperidine

Traditional Name

fenpropidin

CAS Registry Number

Not Available

SMILES

CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3

InChI Key

MGNFYQILYYYUBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aralkylamine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:83291 )
tertiary amine (CHEBI:83291 )
Pesticides (C18726 )

Ontology

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	6.32	ALOGPS
logP	5.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	10.08	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	89.24 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	176.722	30932474
DeepCCS	[M-H]-	174.364	30932474
DeepCCS	[M-2H]-	207.249	30932474
DeepCCS	[M+Na]+	182.815	30932474
AllCCS	[M+H]+	168.4	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.5	32859911
AllCCS	[M-H]-	177.8	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	179.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenpropidin	CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C	2232.3	Standard polar	33892256
Fenpropidin	CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C	1921.8	Standard non polar	33892256
Fenpropidin	CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C	1934.3	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 - Fenpropidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9520000000-9b85e88d4193dee9b2c1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenpropidin 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 - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-006t-1970000000-a9d39419006bd2720a39	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00di-0090000000-f8b04ac7a11b6178b038	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00di-0090000000-f8b04ac7a11b6178b038	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00di-0090000000-d69b38a116e98ca95af9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00dj-3970000000-0c60b7a97e78d6895e45	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-0002-2900000000-787e111d2894ad6526b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00ls-1900000000-012ad4eac7a2a6b78800	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00di-0090000000-255a8ad0df0d70da02eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00di-0090000000-f8b04ac7a11b6178b038	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00di-0090000000-daf60a0f65bedfe82887	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-00dj-3980000000-aba92bad423a8d2eec26	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-0002-2900000000-d03917a23cbeb7de457e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-015a-1900000000-4b827b7ccd71f12a8068	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-ITFT , positive-QTOF	splash10-0002-1910000000-b715ec62b25d3ca8e2e9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin LC-ESI-QFT , positive-QTOF	splash10-00di-1190000000-55e37a8bb6339dc88cca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin 75V, Positive-QTOF	splash10-0002-2900000000-49aec0ca9a534b4f9b3b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin 60V, Positive-QTOF	splash10-00dj-3980000000-0fe171eeeee64922470f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin 30V, Positive-QTOF	splash10-00di-0090000000-f8b04ac7a11b6178b038	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenpropidin 15V, Positive-QTOF	splash10-00di-0090000000-255a8ad0df0d70da02eb	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropidin 10V, Positive-QTOF	splash10-00di-0590000000-5b30f407160b38eda27f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropidin 20V, Positive-QTOF	splash10-000i-1930000000-038219c215876dd910cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropidin 40V, Positive-QTOF	splash10-00dr-4900000000-615cff819dce4d661736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropidin 10V, Negative-QTOF	splash10-00di-1090000000-543ba94c083b3b152726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropidin 20V, Negative-QTOF	splash10-00di-4090000000-6d6d28eadd456967d0f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenpropidin 40V, Negative-QTOF	splash10-001i-9110000000-04732f11af9db904ca1a	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

DB12728

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18726

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91694

PDB ID

Not Available

ChEBI ID

83291

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 Fenpropidin (HMDB0252217)

MOL for HMDB0252217 (Fenpropidin)

3D MOL for HMDB0252217 (Fenpropidin)

3D SDF for HMDB0252217 (Fenpropidin)

3D-SDF for HMDB0252217 (Fenpropidin)

PDB for HMDB0252217 (Fenpropidin)

3D PDB for HMDB0252217 (Fenpropidin)

SMILES for HMDB0252217 (Fenpropidin)

INCHI for HMDB0252217 (Fenpropidin)

Structure for HMDB0252217 (Fenpropidin)

3D Structure for HMDB0252217 (Fenpropidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra