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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:15:02 UTC

Update Date

2021-09-26 23:09:04 UTC

HMDB ID

HMDB0254800

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-

Description

ML-7, also known as ML7, belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review a significant number of articles have been published on ML-7. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-1,4-diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- 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

HMDB0254800
     RDKit          3D
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0339    0.9381   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.1553   -0.3073 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7216    2.5248    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.0005    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.8381    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.7372    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.7814    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.9306    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -1.0044   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -2.4167    0.7092 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -0.1747   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.7274   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.8138   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -0.0256   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.0039    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -0.1601    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.3628    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.9523   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    0.4978   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.4235   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    2.0717    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.8155    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -2.3808    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -2.4819    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -0.2364   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    1.3682   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    1.5196   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -0.0030   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    0.2809    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.9201    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -2.1735   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -1.4328    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.1444   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.7301    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2297   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    2.3491   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.7094    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.6284   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14  4  1  0
 21 15  1  0
 14  8  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
M  END


  Mrv1652309112116152D          

 21 23  0  0  0  0            999 V2000
   -0.9269    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   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
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 I   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254800

> <DATABASE_NAME>
hmdb

> <SMILES>
IC1=CC=CC2=C1C=CC=C2S(=O)(=O)N1CCCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2

> <INCHI_KEY>
GEHJIACZUFWBTK-UHFFFAOYSA-N

> <FORMULA>
C15H17IN2O2S

> <MOLECULAR_WEIGHT>
416.28

> <EXACT_MASS>
416.00554

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64189751313476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5-iodonaphthalen-1-yl)sulfonyl]-1,4-diazepane

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.4690813326666676

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.037407759842743

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
93.44280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254800
     RDKit          3D
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0339    0.9381   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.1553   -0.3073 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7216    2.5248    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.0005    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.8381    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.7372    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.7814    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.9306    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -1.0044   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -2.4167    0.7092 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -0.1747   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.7274   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.8138   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -0.0256   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.0039    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -0.1601    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.3628    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.9523   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    0.4978   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.4235   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    2.0717    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.8155    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -2.3808    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -2.4819    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -0.2364   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    1.3682   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    1.5196   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -0.0030   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    0.2809    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.9201    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -2.1735   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -1.4328    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.1444   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.7301    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2297   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    2.3491   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.7094    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.6284   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14  4  1  0
 21 15  1  0
 14  8  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  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      -1.730   5.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   6.454   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.770   6.454   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.730   5.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.387   3.748   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.387   3.748   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  I   UNK     0       2.667  -4.620   0.000  0.00  0.00           I+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0254800
HETATM    1  O1  UNL     1       0.034   0.938  -1.789  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.191   1.155  -0.307  1.00  0.00           S  
HETATM    3  O2  UNL     1       0.722   2.525   0.004  1.00  0.00           O  
HETATM    4  C1  UNL     1       1.313   0.001   0.372  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.931  -0.838   1.397  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.849  -1.737   1.906  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.124  -1.781   1.386  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.499  -0.931   0.353  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.799  -1.004  -0.146  1.00  0.00           C  
HETATM   10  I1  UNL     1       6.117  -2.417   0.709  1.00  0.00           I  
HETATM   11  C7  UNL     1       5.187  -0.175  -1.163  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.272   0.727  -1.676  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.989   0.814  -1.197  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.601  -0.026  -0.171  1.00  0.00           C  
HETATM   15  N1  UNL     1      -1.310   1.004   0.497  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.970  -0.160   0.427  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.689  -1.363   0.346  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.097  -0.952  -0.242  1.00  0.00           C  
HETATM   19  N2  UNL     1      -4.260   0.498  -0.013  1.00  0.00           N  
HETATM   20  C14 UNL     1      -3.480   1.423  -0.668  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.257   2.072   0.016  1.00  0.00           C  
HETATM   22  H1  UNL     1      -0.080  -0.815   1.824  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.514  -2.381   2.710  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.825  -2.482   1.790  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.186  -0.236  -1.541  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.634   1.368  -2.489  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.280   1.520  -1.601  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.078  -0.003  -0.697  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.746   0.281   1.139  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.882  -1.920   1.308  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.262  -2.174  -0.309  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.880  -1.433   0.347  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.111  -1.144  -1.312  1.00  0.00           H  
HETATM   34  H13 UNL     1      -5.256   0.730   0.173  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.254   1.230  -1.762  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.147   2.349  -0.787  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.557   2.709   0.844  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.748   2.628  -0.791  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   15
CONECT    4    5    5   14
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9   14
CONECT    9   10   11
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   15   16   21
CONECT   16   17   28   29
CONECT   17   18   30   31
CONECT   18   19   32   33
CONECT   19   20   34
CONECT   20   21   35   36
CONECT   21   37   38
END

HMDB0254800
     RDKit          3D
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.0339    0.9381   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.1553   -0.3073 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7216    2.5248    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.0005    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.8381    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.7372    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.7814    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.9306    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -1.0044   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -2.4167    0.7092 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -0.1747   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.7274   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.8138   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -0.0256   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    1.0039    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703   -0.1601    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.3628    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.9523   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    0.4978   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.4235   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    2.0717    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.8155    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144   -2.3808    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -2.4819    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855   -0.2364   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    1.3682   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    1.5196   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -0.0030   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    0.2809    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.9201    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -2.1735   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804   -1.4328    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.1444   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.7301    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2297   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    2.3491   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.7094    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.6284   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14  4  1  0
 21 15  1  0
 14  8  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[(5-Iodo-1-naphthyl)sulfonyl]-1,4-diazepane	ChEBI
ML7	ChEBI
1-[(5-Iodo-1-naphthyl)sulphonyl]-1,4-diazepane	Generator
1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride	MeSH
5-Iodonaphthalene-1-sulfonyl homopiperazine	MeSH
ML 7	MeSH
ML7 Compound	MeSH

Chemical Formula

C₁₅H₁₇IN₂O₂S

Average Molecular Weight

416.28

Monoisotopic Molecular Weight

416.00554

IUPAC Name

1-[(5-iodonaphthalen-1-yl)sulfonyl]-1,4-diazepane

Traditional Name

1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane

CAS Registry Number

Not Available

SMILES

IC1=CC=CC2=C1C=CC=C2S(=O)(=O)N1CCCNCC1

InChI Identifier

InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2

InChI Key

GEHJIACZUFWBTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonamide
Naphthalene sulfonamide
1-naphthalene sulfonic acid or derivatives
1,4-diazepane
Diazepane
Aryl halide
Aryl iodide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Secondary amine
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organoiodine compound (CHEBI:78761 )
N-sulfonyldiazepane (CHEBI:78761 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.04	ALOGPS
logP	2.47	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.44 m³·mol⁻¹	ChemAxon
Polarizability	36.64 Å³	ChemAxon
Number of Rings	3	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]+	175.937	30932474
DeepCCS	[M-H]-	173.579	30932474
DeepCCS	[M-2H]-	206.464	30932474
DeepCCS	[M+Na]+	182.03	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	175.9	32859911
AllCCS	[M+HCOO]-	176.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-	IC1=CC=CC2=C1C=CC=C2S(=O)(=O)N1CCCNCC1	4195.3	Standard polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-	IC1=CC=CC2=C1C=CC=C2S(=O)(=O)N1CCCNCC1	3127.7	Standard non polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-	IC1=CC=CC2=C1C=CC=C2S(=O)(=O)N1CCCNCC1	3173.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-,1TMS,isomer #1	C[Si](C)(C)N1CCCN(S(=O)(=O)C2=CC=CC3=C(I)C=CC=C23)CC1	2948.6	Semi standard non polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-,1TMS,isomer #1	C[Si](C)(C)N1CCCN(S(=O)(=O)C2=CC=CC3=C(I)C=CC=C23)CC1	2902.0	Standard non polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-,1TMS,isomer #1	C[Si](C)(C)N1CCCN(S(=O)(=O)C2=CC=CC3=C(I)C=CC=C23)CC1	3858.4	Standard polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(S(=O)(=O)C2=CC=CC3=C(I)C=CC=C23)CC1	3211.6	Semi standard non polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(S(=O)(=O)C2=CC=CC3=C(I)C=CC=C23)CC1	3156.7	Standard non polar	33892256
1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(S(=O)(=O)C2=CC=CC3=C(I)C=CC=C23)CC1	3976.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0595-9011000000-5ec6f6563e787f76aa86	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- 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

4071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

78761

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 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- (HMDB0254800)

MOL for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

3D MOL for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

3D SDF for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

3D-SDF for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

PDB for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

3D PDB for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

SMILES for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

INCHI for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

Structure for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

3D Structure for HMDB0254800 (1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra