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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:02:37 UTC

Update Date

2021-09-26 23:12:15 UTC

HMDB ID

HMDB0256529

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Picartamide

Description

Picartamide belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on Picartamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picartamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picartamide 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

HMDB0256529
     RDKit          3D
Picartamide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9028   -2.4211    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.5027   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.4691    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.3505    2.2567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    0.4888    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.1694    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.1551    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.8075    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.4511   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.4657   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.1434   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.4242   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.6582   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    3.2250    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.6799    1.7022 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -2.0584    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.5377    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -3.4213   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -1.6089   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -1.4222    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -2.5867    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.9629   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.2275   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9640   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    1.7538   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    2.4112   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3530   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.5063    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    4.0097    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

  Mrv1652309112119022D          

 15 16  0  0  0  0            999 V2000
   -0.7270   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -0.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.3405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.5422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256529

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=S)C1(CCCS1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)

> <INCHI_KEY>
ITNLONMDUMHEOK-UHFFFAOYSA-N

> <FORMULA>
C11H14N2S2

> <MOLECULAR_WEIGHT>
238.37

> <EXACT_MASS>
238.059840807

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.594422137706545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-2-(pyridin-2-yl)thiolane-2-carbothioamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.1794166906666663

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461959581689827

> <JCHEM_PKA_STRONGEST_BASIC>
3.906522856418224

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
69.2176

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-2-(pyridin-2-yl)thiolane-2-carbothioamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256529
     RDKit          3D
Picartamide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9028   -2.4211    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.5027   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.4691    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.3505    2.2567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    0.4888    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.1694    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.1551    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.8075    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.4511   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.4657   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.1434   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.4242   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.6582   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    3.2250    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.6799    1.7022 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -2.0584    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.5377    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -3.4213   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -1.6089   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -1.4222    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -2.5867    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.9629   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.2275   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9640   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    1.7538   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    2.4112   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3530   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.5063    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    4.0097    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.357  -0.005   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.327  -1.149   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.180  -0.829   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.656   0.636   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       2.210  -1.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.456  -2.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.980  -4.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.440  -4.343   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.964  -2.879   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       3.241  -0.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.765   0.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.795   1.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.302   1.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.778  -0.005   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.747  -1.149   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9   10                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0256529
HETATM    1  C1  UNL     1       2.903  -2.421   0.343  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.887  -1.503  -0.088  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.409  -0.469   0.762  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.051  -0.351   2.257  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.374   0.489   0.362  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.911  -0.169   0.012  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.354  -1.155   0.870  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.523  -1.808   0.620  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.242  -1.451  -0.512  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.798  -0.466  -1.369  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.641   0.143  -1.074  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.846   1.424  -0.742  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.028   2.658  -0.652  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.319   3.225   0.733  1.00  0.00           C  
HETATM   15  S2  UNL     1       0.074   1.680   1.702  1.00  0.00           S  
HETATM   16  H1  UNL     1       3.934  -2.058   0.090  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.839  -2.538   1.451  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.735  -3.421  -0.125  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.503  -1.609  -1.044  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.779  -1.422   1.753  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.870  -2.587   1.301  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.180  -1.963  -0.728  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.396  -0.227  -2.235  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.833   0.964  -1.728  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.871   1.754  -0.433  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.102   2.411  -0.614  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.221   3.353  -1.447  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.393   3.506   0.768  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.368   4.010   1.042  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19
CONECT    3    4    4    5
CONECT    5    6   12   15
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   14   15   28   29
END

HMDB0256529
     RDKit          3D
Picartamide
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9028   -2.4211    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.5027   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.4691    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.3505    2.2567 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    0.4888    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -0.1694    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.1551    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.8075    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.4511   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.4657   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.1434   -1.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.4242   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.6582   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    3.2250    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    1.6799    1.7022 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -2.0584    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.5377    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -3.4213   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030   -1.6089   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -1.4222    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -2.5867    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.9629   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.2275   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.9640   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    1.7538   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    2.4112   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3530   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.5063    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    4.0097    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methyl-2-(pyridin-2-yl)thiolane-2-carboimidothioate	HMDB

Chemical Formula

C₁₁H₁₄N₂S₂

Average Molecular Weight

238.37

Monoisotopic Molecular Weight

238.059840807

IUPAC Name

N-methyl-2-(pyridin-2-yl)thiolane-2-carbothioamide

Traditional Name

N-methyl-2-(pyridin-2-yl)thiolane-2-carbothioamide

CAS Registry Number

Not Available

SMILES

CNC(=S)C1(CCCS1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C11H14N2S2/c1-12-10(14)11(6-4-8-15-11)9-5-2-3-7-13-9/h2-3,5,7H,4,6,8H2,1H3,(H,12,14)

InChI Key

ITNLONMDUMHEOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Thiolane
Thioamide
Azacycle
Dialkylthioether
Thioether
Thiocarboxylic acid amide
Organic nitrogen compound
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.39	ALOGPS
logP	2.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	3.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.22 m³·mol⁻¹	ChemAxon
Polarizability	25.59 Å³	ChemAxon
Number of Rings	2	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]+	142.851	30932474
DeepCCS	[M-H]-	139.318	30932474
DeepCCS	[M-2H]-	176.42	30932474
DeepCCS	[M+Na]+	151.959	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Picartamide	CNC(=S)C1(CCCS1)C1=CC=CC=N1	2899.0	Standard polar	33892256
Picartamide	CNC(=S)C1(CCCS1)C1=CC=CC=N1	2056.5	Standard non polar	33892256
Picartamide	CNC(=S)C1(CCCS1)C1=CC=CC=N1	2206.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Picartamide,1TMS,isomer #1	CN(C(=S)C1(C2=CC=CC=N2)CCCS1)[Si](C)(C)C	2156.4	Semi standard non polar	33892256
Picartamide,1TMS,isomer #1	CN(C(=S)C1(C2=CC=CC=N2)CCCS1)[Si](C)(C)C	2045.7	Standard non polar	33892256
Picartamide,1TMS,isomer #1	CN(C(=S)C1(C2=CC=CC=N2)CCCS1)[Si](C)(C)C	2712.5	Standard polar	33892256
Picartamide,1TBDMS,isomer #1	CN(C(=S)C1(C2=CC=CC=N2)CCCS1)[Si](C)(C)C(C)(C)C	2378.1	Semi standard non polar	33892256
Picartamide,1TBDMS,isomer #1	CN(C(=S)C1(C2=CC=CC=N2)CCCS1)[Si](C)(C)C(C)(C)C	2281.4	Standard non polar	33892256
Picartamide,1TBDMS,isomer #1	CN(C(=S)C1(C2=CC=CC=N2)CCCS1)[Si](C)(C)C(C)(C)C	2848.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Picartamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4940000000-e5f6529c3a6212e1537c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picartamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

2298560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71154

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 Picartamide (HMDB0256529)

MOL for HMDB0256529 (Picartamide)

3D MOL for HMDB0256529 (Picartamide)

3D SDF for HMDB0256529 (Picartamide)

3D-SDF for HMDB0256529 (Picartamide)

PDB for HMDB0256529 (Picartamide)

3D PDB for HMDB0256529 (Picartamide)

SMILES for HMDB0256529 (Picartamide)

INCHI for HMDB0256529 (Picartamide)

Structure for HMDB0256529 (Picartamide)

3D Structure for HMDB0256529 (Picartamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra