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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:45:17 UTC

Update Date

2021-09-26 22:52:27 UTC

HMDB ID

HMDB0244607

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide

Description

N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide, also known as 2-(4-isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid or 2-(p-SCN-BZ)-6-methyl-dtpa, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-n-[2-(diacetylamino)propyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 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

  Mrv1652309102123452D          

 33 33  0  0  0  0            999 V2000
    4.1794   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7860   -2.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5946    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9880   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7856    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    3.2746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0244607
     RDKit          3D
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)pr...
 63 63  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309102123452D          

 33 33  0  0  0  0            999 V2000
    4.1794   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -2.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0244607

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(C)=O)C(C)=O)C(C)=O)N(C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N4O5S/c1-15(26(17(3)29)18(4)30)12-25(16(2)28)13-23(27(19(5)31)20(6)32)11-21-7-9-22(10-8-21)24-14-33/h7-10,15,23H,11-13H2,1-6H3

> <INCHI_KEY>
XKWMWKSTOBNCPW-UHFFFAOYSA-N

> <FORMULA>
C23H30N4O5S

> <MOLECULAR_WEIGHT>
474.58

> <EXACT_MASS>
474.193691256

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91596067895469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(N-acetylacetamido)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(N-acetylacetamido)propyl]acetamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
0.9493076473333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.06815697669486498

> <JCHEM_POLAR_SURFACE_AREA>
107.42999999999998

> <JCHEM_REFRACTIVITY>
128.69779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(N-acetylacetamido)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(N-acetylacetamido)propyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244607
     RDKit          3D
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)pr...
 63 63  0  0  0  0  0  0  0  0999 V2000
   -0.5451   -3.6644   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.4516   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -2.6390   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.1771    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.1801   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.2003    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.1119    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.7700    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.1750    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    3.1547   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.5588    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    0.3512   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -1.0869   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    1.1499   -0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.7195    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.0442    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.4529    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.1340    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.5297    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.2223    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.5535   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    3.2981   -0.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734    4.5369   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    6.0894    0.0401 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    3.1800    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.4814    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.9567   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.6423   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -1.3950   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.4384   -2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -2.0952    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -3.1046   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.2963    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -3.6382    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -3.7425   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -4.5926   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.8073   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -0.4254   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -1.1919    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.0567    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.7258    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.1879    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    4.1752   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.0055   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053    3.2113   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -1.7082   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -1.2853   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882   -1.4303    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.0697    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -1.5102    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    0.7948   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.2356    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.2894    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -0.5057    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.7372    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    4.2308   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    3.0017    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -1.1846   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -2.4526   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.0741   -3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -3.6531    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -3.9273   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -2.7113   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  2  0
 21 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
 26 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 25 56  1  0
 26 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.802  -7.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.913  -6.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.546  -4.992   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.067  -4.563   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.700  -3.067   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.221  -2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.854  -1.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.966  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.598   1.420   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.710   2.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.189   2.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.556   0.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.444  -0.506   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.300   3.121   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.933   4.617   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       8.566   6.113   0.000  0.00  0.00           S+0
HETATM   17  N   UNK     0       4.110  -3.703   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.631  -3.273   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.263  -1.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.519  -4.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.463  -5.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.609  -5.642   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.365  -6.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.956  -5.629   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.477  -5.199   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.323  -7.124   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.392  -6.918   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.759  -8.413   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.238  -8.843   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.648  -9.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.504  -5.852   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.136  -4.356   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.982  -6.282   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    6   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0244607
HETATM    1  C1  UNL     1      -0.545  -3.664  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.333  -2.452  -0.338  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.244  -2.639  -1.222  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.187  -1.177   0.232  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.187  -0.180  -0.239  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.439  -0.200   0.576  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.239   0.112   2.034  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.370   0.770   0.031  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.096   2.175   0.001  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.034   3.155  -0.561  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.998   2.559   0.484  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.637   0.351  -0.517  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.948  -1.087  -0.502  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.461   1.150  -0.992  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.191  -0.720   1.137  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.000  -0.044   0.516  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.962   0.453   1.562  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.153   1.134   1.001  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.352   0.530   0.757  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.439   1.222   0.211  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.317   2.554  -0.097  1.00  0.00           C  
HETATM   22  N3  UNL     1       6.374   3.298  -0.647  1.00  0.00           N  
HETATM   23  C17 UNL     1       6.573   4.537  -0.439  1.00  0.00           C  
HETATM   24  S1  UNL     1       6.587   6.089   0.040  1.00  0.00           S  
HETATM   25  C18 UNL     1       4.099   3.180   0.147  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.038   2.481   0.686  1.00  0.00           C  
HETATM   27  N4  UNL     1       1.743  -0.957  -0.390  1.00  0.00           N  
HETATM   28  C20 UNL     1       1.800  -0.642  -1.761  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.456  -1.395  -2.814  1.00  0.00           C  
HETATM   30  O4  UNL     1       1.201   0.438  -2.121  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.377  -2.095   0.135  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.177  -3.105  -0.565  1.00  0.00           C  
HETATM   33  O5  UNL     1       2.252  -2.296   1.402  1.00  0.00           O  
HETATM   34  H1  UNL     1      -0.036  -3.638   0.936  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.230  -3.743  -0.825  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.162  -4.593  -0.144  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.715   0.807  -0.185  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.492  -0.425  -1.293  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.968  -1.192   0.466  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.744   1.057   2.238  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.745  -0.726   2.558  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.254   0.188   2.544  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.550   4.175  -0.495  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.244   3.006  -1.652  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.005   3.211  -0.042  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.210  -1.708  -1.062  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.924  -1.285  -1.007  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.988  -1.430   0.546  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.655   0.070   1.800  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.118  -1.510   1.865  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.614   0.795  -0.117  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.393   1.236   2.193  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.236  -0.289   2.332  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.538  -0.506   0.979  1.00  0.00           H  
HETATM   55  H22 UNL     1       6.387   0.737   0.020  1.00  0.00           H  
HETATM   56  H23 UNL     1       4.013   4.231  -0.099  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.107   3.002   0.862  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.547  -1.185  -2.910  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.188  -2.453  -2.758  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.977  -1.074  -3.813  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.809  -3.653   0.228  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.587  -3.927  -1.025  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.961  -2.711  -1.235  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   12
CONECT    9   10   11   11
CONECT   10   43   44   45
CONECT   12   13   14   14
CONECT   13   46   47   48
CONECT   15   16   49   50
CONECT   16   17   27   51
CONECT   17   18   52   53
CONECT   18   19   19   26
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   25
CONECT   22   23   23
CONECT   23   24   24
CONECT   25   26   26   56
CONECT   26   57
CONECT   27   28   31
CONECT   28   29   30   30
CONECT   29   58   59   60
CONECT   31   32   33   33
CONECT   32   61   62   63
END

HMDB0244607
     RDKit          3D
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)pr...
 63 63  0  0  0  0  0  0  0  0999 V2000
   -0.5451   -3.6644   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.4516   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -2.6390   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -1.1771    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.1801   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.2003    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.1119    2.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.7700    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.1750    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    3.1547   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.5588    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    0.3512   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -1.0869   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    1.1499   -0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.7195    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.0442    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.4529    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.1340    1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.5297    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.2223    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    2.5535   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741    3.2981   -0.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734    4.5369   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    6.0894    0.0401 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    3.1800    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.4814    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.9567   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -0.6423   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -1.3950   -2.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.4384   -2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -2.0952    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -3.1046   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.2963    1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -3.6382    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -3.7425   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -4.5926   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.8073   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -0.4254   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -1.1919    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.0567    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.7258    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.1879    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    4.1752   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.0055   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053    3.2113   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -1.7082   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -1.2853   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882   -1.4303    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.0697    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -1.5102    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    0.7948   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.2356    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.2894    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -0.5057    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866    0.7372    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    4.2308   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    3.0017    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -1.1846   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -2.4526   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.0741   -3.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -3.6531    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -3.9273   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -2.7113   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  2  0
 21 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
 26 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 25 56  1  0
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 29 58  1  0
 29 59  1  0
 29 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid	HMDB
2-(p-SCN-BZ)-6-Methyl-dtpa	HMDB
MX-DTPA	HMDB
1b4m-DTPA	HMDB

Chemical Formula

C₂₃H₃₀N₄O₅S

Average Molecular Weight

474.58

Monoisotopic Molecular Weight

474.193691256

IUPAC Name

N-[2-(N-acetylacetamido)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(N-acetylacetamido)propyl]acetamide

Traditional Name

N-[2-(N-acetylacetamido)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(N-acetylacetamido)propyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(C)=O)C(C)=O)C(C)=O)N(C(C)=O)C(C)=O

InChI Identifier

InChI=1S/C23H30N4O5S/c1-15(26(17(3)29)18(4)30)12-25(16(2)28)13-23(27(19(5)31)20(6)32)11-21-7-9-22(10-8-21)24-14-33/h7-10,15,23H,11-13H2,1-6H3

InChI Key

XKWMWKSTOBNCPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Tertiary carboxylic acid amide
Acetamide
Isothiocyanate
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	2.68	ALOGPS
logP	0.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	0.068	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.7 m³·mol⁻¹	ChemAxon
Polarizability	48.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	205.437	30932474
DeepCCS	[M-H]-	203.041	30932474
DeepCCS	[M-2H]-	235.924	30932474
DeepCCS	[M+Na]+	211.549	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide	CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(C)=O)C(C)=O)C(C)=O)N(C(C)=O)C(C)=O	5180.6	Standard polar	33892256
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide	CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(C)=O)C(C)=O)C(C)=O)N(C(C)=O)C(C)=O	3364.7	Standard non polar	33892256
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide	CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(C)=O)C(C)=O)C(C)=O)N(C(C)=O)C(C)=O	3536.5	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 - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-008c-6977800000-1e880294c125d6362c56	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 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 - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 10V, Positive-QTOF	splash10-00ai-0019700000-182ed1946dabd78a341f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 20V, Positive-QTOF	splash10-00e9-0498000000-5d823f895da752793e0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 40V, Positive-QTOF	splash10-0089-2957000000-edfc3ceb9d22c7961681	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 10V, Negative-QTOF	splash10-00e9-3729700000-3bb3a6ebb2f693f936aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 20V, Negative-QTOF	splash10-0f89-3359100000-8c029508bdf65dcf2f1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide 40V, Negative-QTOF	splash10-0a4i-8941000000-09c02e81228f7d22aafd	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

2300186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036099

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 N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide (HMDB0244607)

MOL for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

3D MOL for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

3D SDF for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

3D-SDF for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

PDB for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

3D PDB for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

SMILES for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

INCHI for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

Structure for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

3D Structure for HMDB0244607 (N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra