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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:38:07 UTC

Update Date

2021-09-26 23:11:48 UTC

HMDB ID

HMDB0256280

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentedrone

Description

2-(methylamino)-1-phenylpentan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on 2-(methylamino)-1-phenylpentan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentedrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentedrone 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

HMDB0256280
     RDKit          3D
Pentedrone
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0742   -1.0888   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.2779   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.0613   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.0501    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.9481    1.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    2.7599    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.3937    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5437    2.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -0.4014    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.0808    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.8302    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -1.9579   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.2931   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -0.5320   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.4510   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.9506   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.7440   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.7909   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.8531   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.9155   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.5697    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.5722   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.6530    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.5734    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    3.8431    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.8706   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.9671    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -2.3406    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -2.5407   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.3886   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.0162   -1.5839 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  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

  Mrv1652306031609472D          

 14 14  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256280

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(NC)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3

> <INCHI_KEY>
WLIWIUNEJRETFX-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.274

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.4766013708879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylamino)-1-phenylpentan-1-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.5751991879999996

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.999081871580216

> <JCHEM_PKA_STRONGEST_BASIC>
8.20337079900991

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
58.214000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentedrone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256280
     RDKit          3D
Pentedrone
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0742   -1.0888   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.2779   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.0613   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.0501    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.9481    1.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    2.7599    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.3937    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5437    2.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -0.4014    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.0808    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.8302    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -1.9579   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.2931   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -0.5320   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.4510   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.9506   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.7440   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.7909   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.8531   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.9155   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.5697    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.5722   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.6530    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.5734    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    3.8431    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.8706   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.9671    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -2.3406    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -2.5407   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.3886   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.0162   -1.5839 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  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   11                                                       
CONECT    8    5   10                                                       
CONECT    9    6   10                                                       
CONECT   10    8    9   12                                                  
CONECT   11    7   12   13                                                  
CONECT   12   10   11   14                                                  
CONECT   13    2   11                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0256280
HETATM    1  C1  UNL     1       3.074  -1.089  -1.142  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.429   0.278  -0.787  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.205  -0.061  -0.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.306   1.050   0.417  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.971   1.948   1.281  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.016   2.760   0.824  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.859   0.394   1.117  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.988   0.544   2.380  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.844  -0.401   0.414  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.847  -1.081   1.115  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.824  -1.830   0.513  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.867  -1.958  -0.867  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.884  -1.293  -1.565  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.894  -0.532  -0.956  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.508  -1.451  -0.188  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.892  -0.951  -1.862  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.258  -1.744  -1.459  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.171   0.791  -1.726  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.179   0.853  -0.205  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.651  -0.915  -0.522  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.515  -0.570   0.966  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.085   1.572  -0.515  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.064   1.653   2.261  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.005   2.573   1.307  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.812   3.843   1.184  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.108   2.871  -0.271  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.797  -0.967   2.207  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.582  -2.341   1.089  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.624  -2.541  -1.366  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.909  -1.389  -2.656  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.160  -0.016  -1.584  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    7   22
CONECT    5    6   23
CONECT    6   24   25   26
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   31
END

HMDB0256280
     RDKit          3D
Pentedrone
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0742   -1.0888   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.2779   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.0613   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.0501    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.9481    1.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    2.7599    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.3937    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5437    2.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -0.4014    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -1.0808    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.8302    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -1.9579   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.2931   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -0.5320   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.4510   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -0.9506   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.7440   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    0.7909   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    0.8531   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -0.9155   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.5697    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.5722   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638    1.6530    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    2.5734    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    3.8431    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.8706   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.9671    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -2.3406    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -2.5407   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.3886   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.0162   -1.5839 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  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇NO

Average Molecular Weight

191.274

Monoisotopic Molecular Weight

191.131014171

IUPAC Name

2-(methylamino)-1-phenylpentan-1-one

Traditional Name

pentedrone

CAS Registry Number

Not Available

SMILES

CCCC(NC)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3

InChI Key

WLIWIUNEJRETFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Benzoyl
Aryl alkyl ketone
Benzenoid
Monocyclic benzene moiety
Alpha-aminoketone
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Amine
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	2.58	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.21 m³·mol⁻¹	ChemAxon
Polarizability	22.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	145.598	30932474
DeepCCS	[M-H]-	142.995	30932474
DeepCCS	[M-2H]-	179.058	30932474
DeepCCS	[M+Na]+	154.597	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	140.7	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	150.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentedrone	CCCC(NC)C(=O)C1=CC=CC=C1	1913.6	Standard polar	33892256
Pentedrone	CCCC(NC)C(=O)C1=CC=CC=C1	1530.2	Standard non polar	33892256
Pentedrone	CCCC(NC)C(=O)C1=CC=CC=C1	1502.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentedrone,1TMS,isomer #1	CCCC(C(=O)C1=CC=CC=C1)N(C)[Si](C)(C)C	1625.9	Semi standard non polar	33892256
Pentedrone,1TMS,isomer #1	CCCC(C(=O)C1=CC=CC=C1)N(C)[Si](C)(C)C	1674.2	Standard non polar	33892256
Pentedrone,1TMS,isomer #1	CCCC(C(=O)C1=CC=CC=C1)N(C)[Si](C)(C)C	1994.2	Standard polar	33892256
Pentedrone,1TBDMS,isomer #1	CCCC(C(=O)C1=CC=CC=C1)N(C)[Si](C)(C)C(C)(C)C	1871.9	Semi standard non polar	33892256
Pentedrone,1TBDMS,isomer #1	CCCC(C(=O)C1=CC=CC=C1)N(C)[Si](C)(C)C(C)(C)C	1894.9	Standard non polar	33892256
Pentedrone,1TBDMS,isomer #1	CCCC(C(=O)C1=CC=CC=C1)N(C)[Si](C)(C)C(C)(C)C	2137.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentedrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9600000000-f6dc120de86f92ad8e3a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentedrone 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 - Pentedrone 10V, Positive-QTOF	splash10-0006-0900000000-8f17a7eda1231f15391a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentedrone 20V, Positive-QTOF	splash10-0a4l-2900000000-2d28e0cc1630753fa763	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentedrone 40V, Positive-QTOF	splash10-0a4l-9200000000-58f137549ac795544315	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentedrone 10V, Negative-QTOF	splash10-0006-0900000000-74c3a51974b7e9fdc6cd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentedrone 20V, Negative-QTOF	splash10-0006-1900000000-2e62c8941d84ff21c72a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentedrone 40V, Negative-QTOF	splash10-00wa-9700000000-da5ce6e22beb84989964	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26286729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57501499

PDB ID

Not Available

ChEBI ID

Not Available

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 Pentedrone (HMDB0256280)

MOL for HMDB0256280 (Pentedrone)

3D MOL for HMDB0256280 (Pentedrone)

3D SDF for HMDB0256280 (Pentedrone)

3D-SDF for HMDB0256280 (Pentedrone)

PDB for HMDB0256280 (Pentedrone)

3D PDB for HMDB0256280 (Pentedrone)

SMILES for HMDB0256280 (Pentedrone)

INCHI for HMDB0256280 (Pentedrone)

Structure for HMDB0256280 (Pentedrone)

3D Structure for HMDB0256280 (Pentedrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra