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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:29:00 UTC

Update Date

2021-09-26 23:00:43 UTC

HMDB ID

HMDB0249690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cartap

Description

cartap, also known as padan, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Based on a literature review very few articles have been published on cartap. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cartap is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cartap 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

HMDB0249690
     RDKit          3D
Cartap
 29 28  0  0  0  0  0  0  0  0999 V2000
    0.6950   -1.1991    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.3750    0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.7347    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.5006   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.4748   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.0139   -0.5526 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.0114   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.2511   -3.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.3221   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.9265    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.9128    0.8004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    2.5776    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    3.5509    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    2.7990    1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.5560    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.8254    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.1505    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -3.4307    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.0045   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.8966    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.8654   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.4862   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.2535   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.4869   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.2005   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.3908    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.5396   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    4.5537    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    2.2128    1.4290 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
M  END

  Mrv1652306031607332D          

 14 13  0  0  0  0            999 V2000
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249690

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(CSC(O)=N)CSC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)

> <INCHI_KEY>
IRUJZVNXZWPBMU-UHFFFAOYSA-N

> <FORMULA>
C7H15N3O2S2

> <MOLECULAR_WEIGHT>
237.34

> <EXACT_MASS>
237.060569083

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.482592018844322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1,3-bis(C-hydroxycarbonimidoylsulfanyl)propan-2-yl]dimethylamine

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-3.614126991129488

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-1.931333914705264

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6948579647433677

> <JCHEM_PKA_STRONGEST_BASIC>
12.51296644652341

> <JCHEM_POLAR_SURFACE_AREA>
91.4

> <JCHEM_REFRACTIVITY>
82.7703

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
padan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249690
     RDKit          3D
Cartap
 29 28  0  0  0  0  0  0  0  0999 V2000
    0.6950   -1.1991    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.3750    0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.7347    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.5006   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.4748   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.0139   -0.5526 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.0114   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.2511   -3.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.3221   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.9265    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.9128    0.8004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    2.5776    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    3.5509    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    2.7990    1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.5560    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.8254    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.1505    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -3.4307    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.0045   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.8966    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.8654   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.4862   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.2535   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.4869   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.2005   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.3908    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.5396   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    4.5537    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    2.2128    1.4290 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  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       4.207  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.876  -0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.206  -0.770   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       5.541  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       9.542   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       8.208  -0.770   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       2.874  -0.770   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5   13                                                       
CONECT    4    5   14                                                       
CONECT    5    3    4   10                                                  
CONECT    6    8   11   13                                                  
CONECT    7    9   12   14                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    1    2    5                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    3    6                                                       
CONECT   14    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0249690
HETATM    1  C1  UNL     1       0.695  -1.199   1.687  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.352  -1.375   0.751  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.730  -2.735   0.503  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.443  -0.501  -0.339  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.673  -0.475  -1.322  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.257  -0.014  -0.553  1.00  0.00           S  
HETATM    7  C5  UNL     1       3.530   0.011  -1.813  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.253  -0.251  -3.038  1.00  0.00           N  
HETATM    9  O1  UNL     1       4.826   0.322  -1.438  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.872   0.927   0.028  1.00  0.00           C  
HETATM   11  S2  UNL     1      -2.511   0.913   0.800  1.00  0.00           S  
HETATM   12  C7  UNL     1      -2.981   2.578   1.209  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.178   3.551   0.981  1.00  0.00           N  
HETATM   14  O2  UNL     1      -4.225   2.799   1.774  1.00  0.00           O  
HETATM   15  H1  UNL     1       1.693  -1.556   1.390  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.422  -1.825   2.590  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.719  -0.150   2.095  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.042  -3.431   1.038  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.684  -3.004  -0.578  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.753  -2.897   0.904  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.342  -0.865  -0.943  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.804  -1.486  -1.766  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.517   0.253  -2.148  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.285  -0.487  -3.342  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.975   1.200  -0.956  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.182   1.391   0.734  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.927   1.540  -0.892  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.438   4.554   1.216  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.989   2.213   1.429  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5   10   21
CONECT    5    6   22   23
CONECT    6    7
CONECT    7    8    8    9
CONECT    8   24
CONECT    9   25
CONECT   10   11   26   27
CONECT   11   12
CONECT   12   13   13   14
CONECT   13   28
CONECT   14   29
END

HMDB0249690
     RDKit          3D
Cartap
 29 28  0  0  0  0  0  0  0  0999 V2000
    0.6950   -1.1991    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -1.3750    0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.7347    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.5006   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.4748   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.0139   -0.5526 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.0114   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -0.2511   -3.0384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    0.3221   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.9265    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.9128    0.8004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    2.5776    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    3.5509    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249    2.7990    1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.5560    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4225   -1.8254    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.1505    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -3.4307    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -3.0045   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.8966    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.8654   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -1.4862   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.2535   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.4869   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.2005   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.3908    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.5396   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    4.5537    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    2.2128    1.4290 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Bis(carbamoylthio)-2-(N,N-dimethylamino)propane	ChEBI
1,3-Di(carbamoylthio)-2-dimethylaminopropane	ChEBI
2-Dimethylamino-1,3-bis(carbamoylthio)propane	ChEBI
Carbamothioic acid, S,s'-(2-(dimethylamino)-1,3-propanediyl) ester	ChEBI
S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate	ChEBI
S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)	ChEBI
Carbamothioate, S,s'-(2-(dimethylamino)-1,3-propanediyl) ester	Generator
S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioic acid	Generator
S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamic acid)	Generator
Padan	MeSH
Carbamothioic acid, S,s'-(2-(dimethylamino)-1,3-propanediyl) ester, hydrobromide	MeSH
Carbamothioic acid, S,s'-(2-(dimethylamino)-1,3-propanediyl) ester, monohydrochloride	MeSH

Chemical Formula

C₇H₁₅N₃O₂S₂

Average Molecular Weight

237.34

Monoisotopic Molecular Weight

237.060569083

IUPAC Name

[1,3-bis(C-hydroxycarbonimidoylsulfanyl)propan-2-yl]dimethylamine

Traditional Name

padan

CAS Registry Number

Not Available

SMILES

CN(C)C(CSC(O)=N)CSC(O)=N

InChI Identifier

InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)

InChI Key

IRUJZVNXZWPBMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocarbonyl compounds

Sub Class

Thiocarbamic acid derivatives

Direct Parent

Thiocarbamic acid derivatives

Alternative Parents

Substituents

Tertiary aliphatic amine
Thiocarbamic acid derivative
Tertiary amine
Carbonic acid derivative
Sulfenyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nereistoxin analogue insecticide (CHEBI:3436 )
Nereistoxin insecticides (C11080 )

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	-0.27	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	12.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	91.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.77 m³·mol⁻¹	ChemAxon
Polarizability	24.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.604	30932474
DeepCCS	[M-H]-	149.977	30932474
DeepCCS	[M-2H]-	186.097	30932474
DeepCCS	[M+Na]+	161.718	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	146.7	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	151.8	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cartap	CN(C)C(CSC(O)=N)CSC(O)=N	3164.4	Standard polar	33892256
Cartap	CN(C)C(CSC(O)=N)CSC(O)=N	2153.6	Standard non polar	33892256
Cartap	CN(C)C(CSC(O)=N)CSC(O)=N	2346.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cartap,3TMS,isomer #1	CN(C)C(CSC(=N)O[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	2280.3	Semi standard non polar	33892256
Cartap,3TMS,isomer #1	CN(C)C(CSC(=N)O[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	1970.2	Standard non polar	33892256
Cartap,3TMS,isomer #1	CN(C)C(CSC(=N)O[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	3158.8	Standard polar	33892256
Cartap,3TMS,isomer #2	CN(C)C(CSC(O)=N[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	2244.4	Semi standard non polar	33892256
Cartap,3TMS,isomer #2	CN(C)C(CSC(O)=N[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	1939.0	Standard non polar	33892256
Cartap,3TMS,isomer #2	CN(C)C(CSC(O)=N[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	3121.8	Standard polar	33892256
Cartap,4TMS,isomer #1	CN(C)C(CSC(=N[Si](C)(C)C)O[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	2234.6	Semi standard non polar	33892256
Cartap,4TMS,isomer #1	CN(C)C(CSC(=N[Si](C)(C)C)O[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	1938.8	Standard non polar	33892256
Cartap,4TMS,isomer #1	CN(C)C(CSC(=N[Si](C)(C)C)O[Si](C)(C)C)CSC(=N[Si](C)(C)C)O[Si](C)(C)C	2753.0	Standard polar	33892256
Cartap,3TBDMS,isomer #1	CN(C)C(CSC(=N)O[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2942.1	Semi standard non polar	33892256
Cartap,3TBDMS,isomer #1	CN(C)C(CSC(=N)O[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2463.2	Standard non polar	33892256
Cartap,3TBDMS,isomer #1	CN(C)C(CSC(=N)O[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3239.3	Standard polar	33892256
Cartap,3TBDMS,isomer #2	CN(C)C(CSC(O)=N[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2903.1	Semi standard non polar	33892256
Cartap,3TBDMS,isomer #2	CN(C)C(CSC(O)=N[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2367.5	Standard non polar	33892256
Cartap,3TBDMS,isomer #2	CN(C)C(CSC(O)=N[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3218.9	Standard polar	33892256
Cartap,4TBDMS,isomer #1	CN(C)C(CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3095.1	Semi standard non polar	33892256
Cartap,4TBDMS,isomer #1	CN(C)C(CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2510.3	Standard non polar	33892256
Cartap,4TBDMS,isomer #1	CN(C)C(CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CSC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3026.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-be277c7a876d1c61d412	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cartap GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - Cartap 10V, Positive-QTOF	splash10-0f75-0910000000-ee21b93bfddec06b3028	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 20V, Positive-QTOF	splash10-01vn-2930000000-59650b6327ad7551abd5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 40V, Positive-QTOF	splash10-00lr-8900000000-01c7e46345c85c05461a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 10V, Negative-QTOF	splash10-0006-9650000000-fe0f74003a3dd6eee280	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 20V, Negative-QTOF	splash10-0006-9100000000-35e970567f218e1081f9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 40V, Negative-QTOF	splash10-0006-9000000000-9af2c5b4f30f2861945e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 10V, Positive-QTOF	splash10-01p9-3790000000-c04234111bc3dc2d3abc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 20V, Positive-QTOF	splash10-03la-7940000000-9679c1e70a69d53dd799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 40V, Positive-QTOF	splash10-0umi-9500000000-6659e2add92a89daf849	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 10V, Negative-QTOF	splash10-0gbd-0900000000-a4f13b34fa1368b88671	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 20V, Negative-QTOF	splash10-002b-2900000000-69985cc6b2e892e3ba6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cartap 40V, Negative-QTOF	splash10-004i-9000000000-a26a16391fdd707fec1d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

25279

KEGG Compound ID

C11080

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nereistoxin

METLIN ID

Not Available

PubChem Compound

27159

PDB ID

Not Available

ChEBI ID

3436

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 Cartap (HMDB0249690)

MOL for HMDB0249690 (Cartap)

3D MOL for HMDB0249690 (Cartap)

3D SDF for HMDB0249690 (Cartap)

3D-SDF for HMDB0249690 (Cartap)

PDB for HMDB0249690 (Cartap)

3D PDB for HMDB0249690 (Cartap)

SMILES for HMDB0249690 (Cartap)

INCHI for HMDB0249690 (Cartap)

Structure for HMDB0249690 (Cartap)

3D Structure for HMDB0249690 (Cartap)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra