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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:29:53 UTC

Update Date

2021-09-26 22:52:00 UTC

HMDB ID

HMDB0244332

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-

Description

6-NBDG, also known as NBDG or NBD-glucosamine, belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review very few articles have been published on 6-NBDG. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)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

HMDB0244332
     RDKit          3D
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-
 38 39  0  0  0  0  0  0  0  0999 V2000
   -5.5722    0.2036   -1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.2323   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.7530   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.0164   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.7911    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    1.8263    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.4922    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.4404    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.0902    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -2.2367    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.2356    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.0045   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -0.4239   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.8612    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    1.4132    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.7182   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.3083   -0.3685 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7919    1.0292   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    2.2218    0.5703 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4394   -0.5689   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.5173   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5586   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.3728   -1.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.1178   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.3096   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.4864   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.5455   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    1.1737    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.6519    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.3597    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -2.2536    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.4890   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.8818    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.0368    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.6605   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -1.9764   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.4289    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    2.4356    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 20  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
 12 36  1  0
 14 37  1  0
 15 38  1  0
M  CHG  2  17   1  19  -1
M  END


  Mrv1652309102123302D          

 24 25  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0244332

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNC1=CC=C(C2=NON=C12)[N+]([O-])=O)C(O)C(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2

> <INCHI_KEY>
DEPMSUUWSGUYKQ-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O8

> <MOLECULAR_WEIGHT>
342.264

> <EXACT_MASS>
342.081163427

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42835387759721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanal

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-2.3137526746666666

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.809969275217025

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183013331299295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738911500833429

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999996

> <JCHEM_REFRACTIVITY>
77.73339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244332
     RDKit          3D
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-
 38 39  0  0  0  0  0  0  0  0999 V2000
   -5.5722    0.2036   -1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.2323   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.7530   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.0164   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.7911    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    1.8263    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.4922    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.4404    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.0902    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -2.2367    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.2356    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.0045   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -0.4239   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.8612    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    1.4132    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.7182   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.3083   -0.3685 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7919    1.0292   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    2.2218    0.5703 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4394   -0.5689   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.5173   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5586   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.3728   -1.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.1178   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.3096   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.4864   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.5455   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    1.1737    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.6519    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.3597    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -2.2536    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.4890   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.8818    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.0368    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.6605   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -1.9764   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.4289    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    2.4356    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 20  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
 12 36  1  0
 14 37  1  0
 15 38  1  0
M  CHG  2  17   1  19  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.321  -2.276   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -5.853  -2.437   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -6.479  -1.030   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O-1
HETATM   13  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0244332
HETATM    1  O1  UNL     1      -5.572   0.204  -1.776  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.472  -0.232  -1.390  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.412   0.753  -1.101  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.884   2.016  -1.499  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.199   0.791   0.423  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.268   1.826   0.582  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.783  -0.492   0.975  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.787  -1.440   0.829  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.508  -1.090   0.514  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.212  -2.237   1.297  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.296  -0.236   0.550  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.800  -1.005  -0.008  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.106  -0.424  -0.100  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.352   0.861   0.334  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.611   1.413   0.242  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.680   0.718  -0.281  1.00  0.00           C  
HETATM   17  N2  UNL     1       5.980   1.308  -0.368  1.00  0.00           N1+
HETATM   18  O6  UNL     1       6.792   1.029  -1.273  1.00  0.00           O  
HETATM   19  O7  UNL     1       6.372   2.222   0.570  1.00  0.00           O1-
HETATM   20  C11 UNL     1       4.439  -0.569  -0.717  1.00  0.00           C  
HETATM   21  N3  UNL     1       5.220  -1.517  -1.268  1.00  0.00           N  
HETATM   22  O8  UNL     1       4.490  -2.559  -1.491  1.00  0.00           O  
HETATM   23  N4  UNL     1       3.257  -2.373  -1.123  1.00  0.00           N  
HETATM   24  C12 UNL     1       3.176  -1.118  -0.623  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.382  -1.310  -1.299  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.484   0.486  -1.608  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.205   2.546  -0.733  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.149   1.174   0.832  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.666   2.652   0.938  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.682  -0.360   2.097  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.481  -2.254   1.316  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.610  -1.489  -0.521  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.895  -1.882   2.170  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.031   0.037   1.589  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.375   0.661  -0.099  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.654  -1.976  -0.345  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.539   1.429   0.747  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.822   2.436   0.583  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   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   36
CONECT   13   14   14   24
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   20
CONECT   17   18   18   19
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23
CONECT   23   24   24
END

HMDB0244332
     RDKit          3D
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-
 38 39  0  0  0  0  0  0  0  0999 V2000
   -5.5722    0.2036   -1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.2323   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.7530   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.0164   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.7911    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    1.8263    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.4922    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.4404    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.0902    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -2.2367    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.2356    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -1.0045   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -0.4239   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.8612    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    1.4132    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    0.7182   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.3083   -0.3685 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.7919    1.0292   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    2.2218    0.5703 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4394   -0.5689   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.5173   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5586   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.3728   -1.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.1178   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -1.3096   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.4864   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    2.5455   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    1.1737    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.6519    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.3597    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -2.2536    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.4890   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.8818    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    0.0368    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    0.6605   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -1.9764   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.4289    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    2.4356    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 20  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
 12 36  1  0
 14 37  1  0
 15 38  1  0
M  CHG  2  17   1  19  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
NBDG	MeSH
6-(N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-6-deoxyglucose	MeSH
6-Deoxy-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminoglucose	MeSH
NBD-Glucosamine	MeSH
N-(7-Nitrobenz-2-oxa-1,3-diazole)-glucosamine	MeSH

Chemical Formula

C₁₂H₁₄N₄O₈

Average Molecular Weight

342.264

Monoisotopic Molecular Weight

342.081163427

IUPAC Name

2,3,4,5-tetrahydroxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanal

Traditional Name

2,3,4,5-tetrahydroxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanal

CAS Registry Number

Not Available

SMILES

OC(CNC1=CC=C(C2=NON=C12)[N+]([O-])=O)C(O)C(O)C(O)C=O

InChI Identifier

InChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2

InChI Key

DEPMSUUWSGUYKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxadiazoles

Sub Class

Not Available

Direct Parent

Benzoxadiazoles

Alternative Parents

Substituents

Benzoxadiazole
Nitroaromatic compound
Secondary aliphatic/aromatic amine
Monosaccharide
Benzenoid
Beta-hydroxy aldehyde
Oxadiazole
1,3-aminoalcohol
Furazan
Azole
Alpha-hydroxyaldehyde
Heteroaromatic compound
1,2-aminoalcohol
C-nitro compound
Secondary alcohol
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Secondary amine
Organic 1,3-dipolar compound
Polyol
Azacycle
Oxacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Carbonyl group
Organic salt
Hydrocarbon derivative
Organic oxide
Amine
Aldehyde
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.46	ALOGPS
logP	-2.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	77.73 m³·mol⁻¹	ChemAxon
Polarizability	30.43 Å³	ChemAxon
Number of Rings	2	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-2H]-	202.541	30932474
DeepCCS	[M+Na]+	177.727	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.2	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-	OC(CNC1=CC=C(C2=NON=C12)[N+]([O-])=O)C(O)C(O)C(O)C=O	4101.6	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-	OC(CNC1=CC=C(C2=NON=C12)[N+]([O-])=O)C(O)C(O)C(O)C=O	2977.1	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-	OC(CNC1=CC=C(C2=NON=C12)[N+]([O-])=O)C(O)C(O)C(O)C=O	3440.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNC1=CC=C([N+](=O)[O-])C2=NON=C12)O[Si](C)(C)C	3191.3	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNC1=CC=C([N+](=O)[O-])C2=NON=C12)O[Si](C)(C)C	3091.7	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CNC1=CC=C([N+](=O)[O-])C2=NON=C12)O[Si](C)(C)C	3926.5	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #2	C[Si](C)(C)OC(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3177.3	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #2	C[Si](C)(C)OC(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3071.6	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #2	C[Si](C)(C)OC(C=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3493.9	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #3	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3190.4	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #3	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3122.2	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #3	C[Si](C)(C)OC=C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3793.3	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #4	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3201.5	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #4	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3114.1	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #4	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3803.0	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3184.5	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3098.4	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3752.9	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	3177.7	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	3067.5	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,5TMS,isomer #6	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C	3753.4	Standard polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,6TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3199.1	Semi standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,6TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3108.3	Standard non polar	33892256
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-,6TMS,isomer #1	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(C1=CC=C([N+](=O)[O-])C2=NON=C12)[Si](C)(C)C)O[Si](C)(C)C	3533.3	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, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9344000000-5ce77148026dac901c56	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)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, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11273920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22253792

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, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- (HMDB0244332)

MOL for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

3D MOL for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

3D SDF for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

3D-SDF for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

PDB for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

3D PDB for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

SMILES for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

INCHI for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

Structure for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

3D Structure for HMDB0244332 (D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra