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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:08:19 UTC

Update Date

2021-09-26 23:15:29 UTC

HMDB ID

HMDB0258518

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-

Description

3,4,5,6-tetrahydroxy-N-methyl-N-nitroso-1-oxohexane-2-carbamimidic acid 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 very few articles have been published on 3,4,5,6-tetrahydroxy-N-methyl-N-nitroso-1-oxohexane-2-carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- 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

HMDB0258518
     RDKit          3D
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.5981   -1.2107   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.1865    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -0.0861    0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    0.7654    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.6606    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.5408    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.5516   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    1.4256   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.1832   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    1.9786   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.6856   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    1.6524    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.1176    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.6405    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.9126    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.0927    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -1.7919    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -2.5516    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.6585   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9731   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.8190   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.1736   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.1378    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    2.9156   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.0083   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.0176    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.8536    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    0.6947    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.5821    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    0.2087    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -1.1796   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -2.5134    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.3480    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 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
  1 19  1  0
  1 20  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv1652309112122082D          

 18 17  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258518

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)

> <INCHI_KEY>
AGRCPNMCOXLKFO-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O7

> <MOLECULAR_WEIGHT>
265.222

> <EXACT_MASS>
265.090999835

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.493239694387974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1-nitroso-3-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)urea

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-3.3561069000000003

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.777920323891443

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.650430576687505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741945989464718

> <JCHEM_POLAR_SURFACE_AREA>
159.76

> <JCHEM_REFRACTIVITY>
57.377399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptozocin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258518
     RDKit          3D
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.5981   -1.2107   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.1865    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -0.0861    0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    0.7654    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.6606    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.5408    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.5516   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    1.4256   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.1832   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    1.9786   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.6856   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    1.6524    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.1176    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.6405    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.9126    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.0927    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -1.7919    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -2.5516    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.6585   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9731   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.8190   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.1736   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.1378    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    2.9156   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.0083   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.0176    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.8536    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    0.6947    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.5821    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    0.2087    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -1.1796   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -2.5134    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.3480    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 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
  1 19  1  0
  1 20  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  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      18.576   7.645   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      18.576   6.105   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      15.908   6.105   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.241   3.025   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.574   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      19.909   5.335   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    2   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0258518
HETATM    1  C1  UNL     1       3.598  -1.211  -0.985  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.621  -0.186   0.039  1.00  0.00           N  
HETATM    3  N2  UNL     1       4.770  -0.086   0.820  1.00  0.00           N  
HETATM    4  O1  UNL     1       5.649   0.765   0.680  1.00  0.00           O  
HETATM    5  C2  UNL     1       2.492   0.661   0.206  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.582   1.541   1.128  1.00  0.00           O  
HETATM    7  N3  UNL     1       1.327   0.552  -0.594  1.00  0.00           N  
HETATM    8  C3  UNL     1       0.209   1.426  -0.394  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.036   2.183  -1.645  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.686   1.979  -2.599  1.00  0.00           O  
HETATM   11  C5  UNL     1      -1.070   0.686  -0.073  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.062   1.652   0.094  1.00  0.00           O  
HETATM   13  C6  UNL     1      -0.960  -0.118   1.190  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.628   0.641   2.304  1.00  0.00           O  
HETATM   15  C7  UNL     1      -2.177  -0.913   1.501  1.00  0.00           C  
HETATM   16  O6  UNL     1      -3.267  -0.093   1.828  1.00  0.00           O  
HETATM   17  C8  UNL     1      -2.632  -1.792   0.360  1.00  0.00           C  
HETATM   18  O7  UNL     1      -3.725  -2.552   0.776  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.578  -1.658  -1.166  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.849  -1.973  -0.643  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.228  -0.819  -1.957  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.292  -0.174  -1.330  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.427   2.138   0.438  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.825   2.916  -1.768  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.283  -0.008  -0.897  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.986   2.018   1.023  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.122  -0.854   1.023  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.382   0.695   2.935  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.013  -1.582   2.370  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.758   0.209   1.030  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.985  -1.180  -0.503  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.846  -2.513   0.038  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.551  -2.348   0.266  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    5
CONECT    3    4    4
CONECT    5    6    6    7
CONECT    7    8   22
CONECT    8    9   11   23
CONECT    9   10   10   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   17   29
CONECT   16   30
CONECT   17   18   31   32
CONECT   18   33
END

HMDB0258518
     RDKit          3D
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.5981   -1.2107   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.1865    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -0.0861    0.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    0.7654    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.6606    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.5408    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.5516   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    1.4256   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    2.1832   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    1.9786   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.6856   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    1.6524    0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.1176    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.6405    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.9126    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.0927    1.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6315   -1.7919    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -2.5516    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.6585   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9731   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.8190   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -0.1736   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.1378    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    2.9156   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.0083   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.0176    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.8536    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    0.6947    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.5821    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    0.2087    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -1.1796   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -2.5134    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.3480    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 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
  1 19  1  0
  1 20  1  0
  1 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5,6-Tetrahydroxy-N-methyl-N-nitroso-1-oxohexane-2-carbamimidate	Generator

Chemical Formula

C₈H₁₅N₃O₇

Average Molecular Weight

265.222

Monoisotopic Molecular Weight

265.090999835

IUPAC Name

1-methyl-1-nitroso-3-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)urea

Traditional Name

streptozocin

CAS Registry Number

Not Available

SMILES

CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)

InChI Key

AGRCPNMCOXLKFO-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
N-methylnitrosourea
Amino saccharide
Beta-hydroxy aldehyde
Nitrosourea
Nitrosamide
Semicarbazide
Organic n-nitroso compound
Secondary alcohol
Carbonic acid derivative
Organic nitroso compound
Polyol
Alcohol
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1.6	ALOGPS
logP	-3.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	57.38 m³·mol⁻¹	ChemAxon
Polarizability	23.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.056	30932474
DeepCCS	[M-H]-	149.661	30932474
DeepCCS	[M-2H]-	182.712	30932474
DeepCCS	[M+Na]+	158.079	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	155.2	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	156.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-	CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO	2780.5	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-	CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO	1636.1	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-	CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO	2485.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #1	CN(N=O)C(=O)NC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2412.0	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #1	CN(N=O)C(=O)NC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2166.8	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #1	CN(N=O)C(=O)NC(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3352.1	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #2	CN(N=O)C(=O)N(C(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2361.6	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #2	CN(N=O)C(=O)N(C(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2313.3	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #2	CN(N=O)C(=O)N(C(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2666.9	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #3	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2430.6	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #3	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2294.9	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #3	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[Si](C)(C)C	2950.2	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #4	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2424.0	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #4	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2303.5	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #4	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[Si](C)(C)C	2947.5	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #5	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2431.0	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #5	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2295.8	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #5	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2964.6	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #6	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2436.7	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #6	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2311.5	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TMS,isomer #6	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2998.4	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,6TMS,isomer #1	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2457.7	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,6TMS,isomer #1	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2319.7	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,6TMS,isomer #1	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2756.9	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #1	CN(N=O)C(=O)NC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3468.6	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #1	CN(N=O)C(=O)NC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2919.6	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #1	CN(N=O)C(=O)NC(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3591.6	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #2	CN(N=O)C(=O)N(C(C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.3	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #2	CN(N=O)C(=O)N(C(C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.6	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #2	CN(N=O)C(=O)N(C(C=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.1	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #3	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3417.9	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #3	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.9	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #3	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3265.9	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #4	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3425.9	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #4	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3098.8	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #4	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3274.6	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #5	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.3	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #5	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3091.4	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #5	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.1	Standard polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #6	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.6	Semi standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #6	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.6	Standard non polar	33892256
D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-,5TBDMS,isomer #6	CN(N=O)C(=O)N(C(=CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3309.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-9540000000-a92584f5f945e47f5814	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	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

5108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5299

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 D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]- (HMDB0258518)

MOL for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

3D MOL for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

3D SDF for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

3D-SDF for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

PDB for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

3D PDB for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

SMILES for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

INCHI for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

Structure for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

3D Structure for HMDB0258518 (D-Glucose, 2-deoxy-2-[[(methylnitrosoamino)carbonyl]amino]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra