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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:39:55 UTC

Update Date

2021-09-26 22:59:52 UTC

HMDB ID

HMDB0249172

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Benzylglucamine dithiocarbamate

Description

6-{benzyl[sulfanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review a significant number of articles have been published on 6-{benzyl[sulfanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-benzylglucamine dithiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Benzylglucamine dithiocarbamate 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

HMDB0249172
     RDKit          3D
N-Benzylglucamine dithiocarbamate
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.0033   -1.2392    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -0.2265    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.8915    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    1.8677    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.4110    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.5534    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.1042   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -1.2294   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.4290   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.4879    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.7419   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -1.0207   -1.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.0126   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.6017   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    1.9676   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.6095    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.8431    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.4803    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.1595    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.3446   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.6916   -2.5708 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -3.6302   -2.4354 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.0257    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -0.5773    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    0.2293    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.3602    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    1.8145    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -0.3034    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.2878    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.7282   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.2270   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.4726    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.1900    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -1.5688   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.1513   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.7840   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.4366   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.5669   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    3.6838    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.3639    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.1304    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.2550    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -4.6369   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END


  Mrv1533004241520032D          

 22 22  0  0  0  0            999 V2000
    9.3390    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    4.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    5.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    4.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    5.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    5.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    6.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    6.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    6.3986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    5.9309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249172

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO5S2/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,16-20H,6-8H2,(H,21,22)

> <INCHI_KEY>
SCJXRYDTCFHSQX-UHFFFAOYSA-N

> <FORMULA>
C14H21NO5S2

> <MOLECULAR_WEIGHT>
347.44

> <EXACT_MASS>
347.086115128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.548883050312526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{benzyl[sulfanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.19312384199999996

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.650842649653775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9842595823106217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211236304164

> <JCHEM_POLAR_SURFACE_AREA>
104.39000000000001

> <JCHEM_REFRACTIVITY>
90.27340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{benzyl[sulfanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249172
     RDKit          3D
N-Benzylglucamine dithiocarbamate
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.0033   -1.2392    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -0.2265    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.8915    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    1.8677    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.4110    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.5534    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.1042   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -1.2294   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.4290   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.4879    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.7419   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -1.0207   -1.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.0126   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.6017   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    1.9676   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.6095    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.8431    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.4803    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.1595    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.3446   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.6916   -2.5708 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -3.6302   -2.4354 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.0257    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -0.5773    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    0.2293    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.3602    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    1.8145    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -0.3034    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.2878    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.7282   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.2270   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.4726    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.1900    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -1.5688   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.1513   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.7840   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.4366   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.5669   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    3.6838    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.3639    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.1304    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.2550    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -4.6369   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      17.433   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.929   7.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.416   7.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.408   8.452   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.912   9.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.425  10.198   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.896   8.161   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.888   9.325   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.376   9.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.367  10.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.855   9.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.847  11.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.327  11.944   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.814  11.653   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.831   9.325   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.351  12.526   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.351   8.452   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.871  11.653   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.392  10.780   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      11.384  11.944   0.000  0.00  0.00           S+0
HETATM   22  S   UNK     0      13.904  11.071   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   11                                                            
CONECT   19   10                                                            
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0249172
HETATM    1  O1  UNL     1      -4.003  -1.239   2.166  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.357  -0.227   1.280  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.341   0.891   1.268  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.710   1.868   0.381  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.936   0.411   1.080  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.122   1.553   1.262  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.648  -0.104  -0.287  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.325  -1.229  -0.668  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.145  -0.429  -0.339  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.142  -1.488   0.523  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.242  -0.742  -1.742  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.629  -1.021  -1.974  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.645  -0.013  -1.886  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.835   0.602  -0.562  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.714   1.968  -0.427  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.898   2.610   0.795  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.208   1.843   1.879  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.333   0.480   1.762  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.147  -0.159   0.537  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.999  -2.345  -2.306  1.00  0.00           C  
HETATM   21  S1  UNL     1       3.562  -2.692  -2.571  1.00  0.00           S  
HETATM   22  S2  UNL     1       0.780  -3.630  -2.435  1.00  0.00           S  
HETATM   23  H1  UNL     1      -3.635  -2.026   1.651  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.637  -0.577   0.292  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.295   0.229   1.715  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.379   1.360   2.296  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.679   1.815   0.129  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.676  -0.303   1.873  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.594   2.288   0.795  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.847   0.728  -1.014  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.599  -1.227  -1.622  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.370   0.473   0.030  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.217  -1.190   1.469  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.395  -1.569  -2.164  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.001   0.151  -2.394  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.493   0.784  -2.682  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.656  -0.437  -2.178  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.464   2.567  -1.303  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.803   3.684   0.904  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.351   2.364   2.834  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.578  -0.130   2.619  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.255  -1.255   0.486  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.003  -4.637  -1.472  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   24   25
CONECT    3    4    5   26
CONECT    4   27
CONECT    5    6    7   28
CONECT    6   29
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   11   32
CONECT   10   33
CONECT   11   12   34   35
CONECT   12   13   20
CONECT   13   14   36   37
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   21   22
CONECT   22   43
END

HMDB0249172
     RDKit          3D
N-Benzylglucamine dithiocarbamate
 43 43  0  0  0  0  0  0  0  0999 V2000
   -4.0033   -1.2392    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -0.2265    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.8915    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    1.8677    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    0.4110    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.5534    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.1042   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -1.2294   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -0.4290   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.4879    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.7419   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -1.0207   -1.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.0126   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.6017   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    1.9676   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.6095    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.8431    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.4803    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -0.1595    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.3446   -2.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -2.6916   -2.5708 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -3.6302   -2.4354 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -2.0257    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -0.5773    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    0.2293    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    1.3602    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    1.8145    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -0.3034    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.2878    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.7282   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -1.2270   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.4726    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.1900    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -1.5688   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.1513   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.7840   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.4366   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.5669   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    3.6838    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.3639    2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.1304    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.2550    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -4.6369   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 19 14  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{benzyl[sulphanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol	Generator

Chemical Formula

C₁₄H₂₁NO₅S₂

Average Molecular Weight

347.44

Monoisotopic Molecular Weight

347.086115128

IUPAC Name

6-{benzyl[sulfanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol

Traditional Name

6-{benzyl[sulfanyl(carbonothioyl)]amino}hexane-1,2,3,4,5-pentol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H21NO5S2/c16-8-11(18)13(20)12(19)10(17)7-15(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-13,16-20H,6-8H2,(H,21,22)

InChI Key

SCJXRYDTCFHSQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organonitrogen compound
Alcohol
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)

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	0.76	ALOGPS
logP	-0.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	104.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.27 m³·mol⁻¹	ChemAxon
Polarizability	34.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	170.082	30932474
DeepCCS	[M-H]-	167.724	30932474
DeepCCS	[M-2H]-	201.025	30932474
DeepCCS	[M+Na]+	176.252	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	173.4	32859911
AllCCS	[M+NH4]+	178.4	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	177.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Benzylglucamine dithiocarbamate	OCC(O)C(O)C(O)C(O)CN(CC1=CC=CC=C1)C(S)=S	5228.7	Standard polar	33892256
N-Benzylglucamine dithiocarbamate	OCC(O)C(O)C(O)C(O)CN(CC1=CC=CC=C1)C(S)=S	2919.4	Standard non polar	33892256
N-Benzylglucamine dithiocarbamate	OCC(O)C(O)C(O)C(O)CN(CC1=CC=CC=C1)C(S)=S	3577.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Benzylglucamine dithiocarbamate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CC1=CC=CC=C1)C(=S)S[Si](C)(C)C)O[Si](C)(C)C	2960.0	Semi standard non polar	33892256
N-Benzylglucamine dithiocarbamate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CC1=CC=CC=C1)C(=S)S[Si](C)(C)C)O[Si](C)(C)C	2871.5	Standard non polar	33892256
N-Benzylglucamine dithiocarbamate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CC1=CC=CC=C1)C(=S)S[Si](C)(C)C)O[Si](C)(C)C	3265.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-9243000000-5f2bae6e0b83681ed976	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Benzylglucamine dithiocarbamate GC-MS (TMS_3_2) - 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 - N-Benzylglucamine dithiocarbamate 10V, Positive-QTOF	splash10-03e9-0019000000-037a2542a60492d57497	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzylglucamine dithiocarbamate 20V, Positive-QTOF	splash10-0006-7942000000-aa614bb8b269c92d3b6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzylglucamine dithiocarbamate 40V, Positive-QTOF	splash10-0kfx-7900000000-edcd9a42908a7d8452b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzylglucamine dithiocarbamate 10V, Negative-QTOF	splash10-0h91-0294000000-860acc3e66bf7fc6d36d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzylglucamine dithiocarbamate 20V, Negative-QTOF	splash10-0012-4951000000-03d8904923f1a7b361a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Benzylglucamine dithiocarbamate 40V, Negative-QTOF	splash10-004i-5900000000-343f28e830518e35adab	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	¹³C NMR Spectrum (1D, 200 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, 300 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	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	¹H NMR Spectrum (1D, 500 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, 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

156551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179865

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-Benzylglucamine dithiocarbamate (HMDB0249172)

MOL for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

3D MOL for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

3D SDF for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

3D-SDF for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

PDB for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

3D PDB for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

SMILES for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

INCHI for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

Structure for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

3D Structure for HMDB0249172 (N-Benzylglucamine dithiocarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra