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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:34:10 UTC

Update Date

2021-09-26 23:09:32 UTC

HMDB ID

HMDB0255039

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-4-Carboxybenzylglucamine dithiocarbamate

Description

N-4-Carboxybenzylglucamine dithiocarbamate belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on N-4-Carboxybenzylglucamine dithiocarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-4-carboxybenzylglucamine dithiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-4-Carboxybenzylglucamine 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

HMDB0255039
     RDKit          3D
N-4-Carboxybenzylglucamine dithiocarbamate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9239    2.6261   -2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    2.2903   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831    2.9710   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    1.2181   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5295   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -0.4956   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.8593    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.9438    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -2.1532    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.0329    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.0965   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.2452   -1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.2665    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    1.2214   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.3287   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.6583    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    1.6720   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.6954   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    2.0437    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.3165    1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -3.4169    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -3.8421   -0.6836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -4.6727    0.0942 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.1518    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.8704    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    3.2382    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.8309   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.0088   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.8527    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.6127    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.1098    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.8529    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.9022    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.4340   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3437    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.5192   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.0800   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.4650   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.4302   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.7956   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.9825    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.3558    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    3.5871    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -5.4132   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.4112    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633    1.4179    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END


  Mrv1652309112116342D          

 25 25  0  0  0  0            999 V2000
   11.8311    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -0.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.0361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615    0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915   -0.4125    0.0000 O   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
  6  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
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255039

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO7S2/c17-7-11(19)13(21)12(20)10(18)6-16(15(24)25)5-8-1-3-9(4-2-8)14(22)23/h1-4,10-13,17-21H,5-7H2,(H,22,23)(H,24,25)

> <INCHI_KEY>
FVBVEHVQVWFUKG-UHFFFAOYSA-N

> <FORMULA>
C15H21NO7S2

> <MOLECULAR_WEIGHT>
391.45

> <EXACT_MASS>
391.075944368

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89509109980071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2,3,4,5,6-pentahydroxyhexyl)[sulfanyl(carbonothioyl)]amino]methyl}benzoic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.5355409339999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.06893164501082

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9806699805746089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211236304164

> <JCHEM_POLAR_SURFACE_AREA>
141.69

> <JCHEM_REFRACTIVITY>
97.52959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2,3,4,5,6-pentahydroxyhexyl)[sulfanyl(carbonothioyl)]amino]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255039
     RDKit          3D
N-4-Carboxybenzylglucamine dithiocarbamate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9239    2.6261   -2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    2.2903   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831    2.9710   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    1.2181   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5295   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -0.4956   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.8593    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.9438    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -2.1532    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.0329    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.0965   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.2452   -1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.2665    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    1.2214   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.3287   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.6583    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    1.6720   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.6954   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    2.0437    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.3165    1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -3.4169    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -3.8421   -0.6836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -4.6727    0.0942 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.1518    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.8704    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    3.2382    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.8309   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.0088   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.8527    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.6127    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.1098    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.8529    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.9022    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.4340   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3437    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.5192   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.0800   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.4650   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.4302   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.7956   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.9825    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.3558    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    3.5871    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -5.4132   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.4112    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633    1.4179    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  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      22.085   2.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.597   2.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.101   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.093  -0.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.581   0.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.077   1.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.564   1.849   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.556   0.685   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      17.044   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.036  -0.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.524   0.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.515  -1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.995  -1.934   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.483  -1.643   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.499   0.685   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.019  -2.516   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.019   1.558   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.540  -1.643   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.060  -0.770   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      20.573  -1.061   0.000  0.00  0.00           S+0
HETATM   22  S   UNK     0      18.052  -1.934   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      25.613   0.685   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.622   1.849   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      26.117  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    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                                                            
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0255039
HETATM    1  O1  UNL     1      -4.924   2.626  -2.478  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.117   2.290  -1.287  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.083   2.971  -0.567  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.353   1.218  -0.672  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.385   0.530  -1.372  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.660  -0.496  -0.775  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.884  -0.859   0.539  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.131  -1.944   1.218  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.805  -2.153   0.581  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.057  -1.033   0.652  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.363  -1.096  -0.074  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.224  -1.245  -1.451  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.033   0.267   0.185  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.181   1.221  -0.362  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.400   0.329  -0.405  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.211  -0.658   0.189  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.035   1.672  -0.247  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.282   1.695  -0.857  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.250   2.044   1.209  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.813   3.316   1.284  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.588  -3.417   0.022  1.00  0.00           C  
HETATM   22  S1  UNL     1       0.794  -3.842  -0.684  1.00  0.00           S  
HETATM   23  S2  UNL     1      -1.893  -4.673   0.094  1.00  0.00           S  
HETATM   24  C14 UNL     1      -3.863  -0.152   1.222  1.00  0.00           C  
HETATM   25  C15 UNL     1      -4.596   0.870   0.649  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.952   3.238   0.401  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.223   0.831  -2.406  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.911  -1.009  -1.366  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.743  -2.853   1.134  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.984  -1.613   2.269  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.523  -0.110   0.360  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.333  -0.853   1.745  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.990  -1.902   0.371  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.092  -1.434  -1.885  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.096   0.344   1.292  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.611   1.519  -1.215  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.382   0.080  -1.491  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.267  -1.465  -0.380  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.367   2.430  -0.704  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.681   0.796  -0.944  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.307   1.983   1.797  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.970   1.356   1.699  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.116   3.587   0.381  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.813  -5.413  -1.091  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.059  -0.411   2.241  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.363   1.418   1.199  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5    5   25
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   24
CONECT    8    9   29   30
CONECT    9   10   21
CONECT   10   11   31   32
CONECT   11   12   13   33
CONECT   12   34
CONECT   13   14   15   35
CONECT   14   36
CONECT   15   16   17   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   41   42
CONECT   20   43
CONECT   21   22   22   23
CONECT   23   44
CONECT   24   25   25   45
CONECT   25   46
END

HMDB0255039
     RDKit          3D
N-4-Carboxybenzylglucamine dithiocarbamate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9239    2.6261   -2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171    2.2903   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831    2.9710   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    1.2181   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.5295   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -0.4956   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.8593    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -1.9438    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -2.1532    0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.0329    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.0965   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -1.2452   -1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.2665    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    1.2214   -0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.3287   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.6583    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    1.6720   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.6954   -0.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    2.0437    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.3165    1.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -3.4169    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -3.8421   -0.6836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -4.6727    0.0942 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.1518    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    0.8704    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519    3.2382    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.8309   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.0088   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.8527    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.6127    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.1098    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.8529    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -1.9022    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.4340   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3437    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.5192   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.0800   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.4650   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.4302   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    0.7956   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.9825    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.3558    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    3.5871    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -5.4132   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.4112    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633    1.4179    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 21 23  1  0
  7 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-4-Carboxybenzylglucamine dithiocarbamic acid	Generator

Chemical Formula

C₁₅H₂₁NO₇S₂

Average Molecular Weight

391.45

Monoisotopic Molecular Weight

391.075944368

IUPAC Name

4-{[(2,3,4,5,6-pentahydroxyhexyl)[sulfanyl(carbonothioyl)]amino]methyl}benzoic acid

Traditional Name

4-{[(2,3,4,5,6-pentahydroxyhexyl)[sulfanyl(carbonothioyl)]amino]methyl}benzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H21NO7S2/c17-7-11(19)13(21)12(20)10(18)6-16(15(24)25)5-8-1-3-9(4-2-8)14(22)23/h1-4,10-13,17-21H,5-7H2,(H,22,23)(H,24,25)

InChI Key

FVBVEHVQVWFUKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
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	0.29	ALOGPS
logP	-0.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.53 m³·mol⁻¹	ChemAxon
Polarizability	37.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.992	30932474
DeepCCS	[M-H]-	178.442	30932474
DeepCCS	[M-2H]-	212.934	30932474
DeepCCS	[M+Na]+	188.548	30932474
AllCCS	[M+H]+	183.4	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-4-Carboxybenzylglucamine dithiocarbamate	OCC(O)C(O)C(O)C(O)CN(CC1=CC=C(C=C1)C(O)=O)C(S)=S	5892.6	Standard polar	33892256
N-4-Carboxybenzylglucamine dithiocarbamate	OCC(O)C(O)C(O)C(O)CN(CC1=CC=C(C=C1)C(O)=O)C(S)=S	3176.3	Standard non polar	33892256
N-4-Carboxybenzylglucamine dithiocarbamate	OCC(O)C(O)C(O)C(O)CN(CC1=CC=C(C=C1)C(O)=O)C(S)=S	4105.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-4-Carboxybenzylglucamine dithiocarbamate,7TMS,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=C(C(=O)O[Si](C)(C)C)C=C1)C(=S)S[Si](C)(C)C)O[Si](C)(C)C	3362.5	Semi standard non polar	33892256
N-4-Carboxybenzylglucamine dithiocarbamate,7TMS,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=C(C(=O)O[Si](C)(C)C)C=C1)C(=S)S[Si](C)(C)C)O[Si](C)(C)C	3222.6	Standard non polar	33892256
N-4-Carboxybenzylglucamine dithiocarbamate,7TMS,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=C(C(=O)O[Si](C)(C)C)C=C1)C(=S)S[Si](C)(C)C)O[Si](C)(C)C	3650.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g3-9447000000-d7dca83d8b85e64628e1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-4-Carboxybenzylglucamine dithiocarbamate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14718243

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-4-Carboxybenzylglucamine dithiocarbamate (HMDB0255039)

MOL for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

3D MOL for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

3D SDF for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

3D-SDF for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

PDB for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

3D PDB for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

SMILES for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

INCHI for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

Structure for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

3D Structure for HMDB0255039 (N-4-Carboxybenzylglucamine dithiocarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra