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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:44:01 UTC

Update Date

2021-09-26 22:54:16 UTC

HMDB ID

HMDB0245678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Nitrophenyl beta-D-glucopyranoside

Description

4-Nitrophenyl beta-D-glucopyranoside, also known as p-nitrophenyl-alpha-galactoside or 4-nitrophenylglucoside, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on 4-Nitrophenyl beta-D-glucopyranoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl beta-d-glucopyranoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl beta-D-glucopyranoside 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

HMDB0246224
     RDKit          3D
4-Nitrophenyl alpha-D-glucopyranoside
 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0565   -3.0164   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -3.2504   -0.6343 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5150   -4.5724   -0.4677 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8822   -2.2067   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.8845   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.1228   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.1500   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.8923   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.8971   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.6848    0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.2414    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.1600    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.3438    2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.7674    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    1.3545    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.0029   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    1.9261   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.4310   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    0.8839   -2.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.4712   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.4748   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.6814   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.1589   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.1352    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.0903    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.5544    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.6893    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.2957    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -0.3346    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.2207    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.0526   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    2.7788   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    2.5348   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.3843   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.7167   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -3.5077   -0.1757 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
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21  4  1  0
 18  9  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309112100442D          

 21 22  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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  2  0  0  0  0
  7  9  1  0  0  0  0
  3 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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0245678

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)[N+]([O-])=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2

> <INCHI_KEY>
IFBHRQDFSNCLOZ-UHFFFAOYSA-N

> <FORMULA>
C12H15NO8

> <MOLECULAR_WEIGHT>
301.251

> <EXACT_MASS>
301.079766447

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.429782417486468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091436992166

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014173032358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686681

> <JCHEM_POLAR_SURFACE_AREA>
142.52

> <JCHEM_REFRACTIVITY>
66.5038

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246224
     RDKit          3D
4-Nitrophenyl alpha-D-glucopyranoside
 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0565   -3.0164   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -3.2504   -0.6343 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5150   -4.5724   -0.4677 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8822   -2.2067   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.8845   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.1228   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.1500   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.8923   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.8971   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.6848    0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.2414    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.1600    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.3438    2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.7674    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    1.3545    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.0029   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    1.9261   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.4310   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    0.8839   -2.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.4712   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.4748   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.6814   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.1589   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.1352    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.0903    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.5544    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.6893    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.2957    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -0.3346    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.2207    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.0526   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    2.7788   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    2.5348   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.3843   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.7167   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -3.5077   -0.1757 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
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21  4  1  0
 18  9  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  CHG  2   2   1   3  -1
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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0245678
HETATM    1  O1  UNL     1       5.789  -1.310  -2.488  1.00  0.00           O  
HETATM    2  N1  UNL     1       5.642  -0.342  -1.730  1.00  0.00           N1+
HETATM    3  O2  UNL     1       6.724   0.451  -1.462  1.00  0.00           O1-
HETATM    4  C1  UNL     1       4.363  -0.069  -1.151  1.00  0.00           C  
HETATM    5  C2  UNL     1       3.301  -0.893  -1.448  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.042  -0.666  -0.909  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.884   0.402  -0.074  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.697   0.720   0.512  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.543   0.077   0.401  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.440   1.033  -0.089  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.679   0.474  -0.379  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.638  -0.399  -1.601  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.250   0.283  -2.730  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.245  -0.299   0.786  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.543   0.115   1.080  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.422  -0.069   2.049  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.582   1.244   2.421  1.00  0.00           O  
HETATM   18  C10 UNL     1      -0.971  -0.423   1.766  1.00  0.00           C  
HETATM   19  O8  UNL     1      -0.878  -1.811   1.857  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.953   1.250   0.239  1.00  0.00           C  
HETATM   21  C12 UNL     1       4.172   0.992  -0.310  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.440  -1.737  -2.112  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.225  -1.338  -1.166  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.455  -0.781  -0.258  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.370   1.316  -0.591  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.698  -0.741  -1.777  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.052  -1.328  -1.447  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.019   0.831  -3.041  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.288  -1.369   0.521  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.527   1.066   1.347  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.858  -0.735   2.818  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.280   1.346   3.360  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.348   0.039   2.531  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.021  -2.080   2.271  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.836   2.098   0.900  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.040   1.629  -0.095  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   24
CONECT   10   11
CONECT   11   12   14   25
CONECT   12   13   26   27
CONECT   13   28
CONECT   14   15   16   29
CONECT   15   30
CONECT   16   17   18   31
CONECT   17   32
CONECT   18   19   33
CONECT   19   34
CONECT   20   21   21   35
CONECT   21   36
END

HMDB0246224
     RDKit          3D
4-Nitrophenyl alpha-D-glucopyranoside
 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0565   -3.0164   -0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -3.2504   -0.6343 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5150   -4.5724   -0.4677 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8822   -2.2067   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.8845   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.1228   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.1500   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    0.8923   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    0.8971   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.6848    0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.2414    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.1600    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.3438    2.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.7674    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391    1.3545    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.0029   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    1.9261   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.4310   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    0.8839   -2.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.4712   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.4748   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.6814   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.1589   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.1352    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    2.0903    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    0.5544    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.6893    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.2957    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -0.3346    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.2207    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.0526   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    2.7788   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    2.5348   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.3843   -3.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733   -1.7167   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -3.5077   -0.1757 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
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21  4  1  0
 18  9  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Nitrophenyl b-D-glucopyranoside	Generator
4-Nitrophenyl β-D-glucopyranoside	Generator
4-Nitrophenyl beta-D-glucoside	MeSH
4-Nitrophenyl beta-D-glucoside hydride	MeSH
4-Nitrophenyl beta-D-glucoside ion (1-)	MeSH
4-Nitrophenyl-alpha-galactoside	MeSH
4-Nitrophenylgalactoside	MeSH
4-Nitrophenylgalactoside, (alpha-D)-isomer	MeSH
4-Nitrophenylglucoside	MeSH
PNP-beta-Glu	MeSH
PNPG	MeSH
p-Nitrophenyl-alpha-D-galactopyranoside	MeSH
p-Nitrophenyl-alpha-galactoside	MeSH
p-Nitrophenyl-beta-D-glucopyranoside	MeSH
Para-nitrophenyl beta-D-glucoside	MeSH
Para-nitrophenyl-beta-D-galactoside	MeSH

Chemical Formula

C₁₂H₁₅NO₈

Average Molecular Weight

301.251

Monoisotopic Molecular Weight

301.079766447

IUPAC Name

2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=C2)[N+]([O-])=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2

InChI Key

IFBHRQDFSNCLOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
C-nitro compound
Organic nitro compound
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Acetal
Oxacycle
Organic oxoazanium
Organoheterocyclic compound
Polyol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD0-2062 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.63	ALOGPS
logP	-0.66	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.5 m³·mol⁻¹	ChemAxon
Polarizability	27.43 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+H]+	165.909	30932474
DeepCCS	[M-H]-	163.551	30932474
DeepCCS	[M-2H]-	197.548	30932474
DeepCCS	[M+Na]+	172.83	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	171.9	32859911
AllCCS	[M+Na]+	172.8	32859911
AllCCS	[M-H]-	164.8	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4469 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.15 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Nitrophenyl beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O	2733.5	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O	2445.0	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O	4172.2	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C)C(O)C1O	2743.4	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C)C(O)C1O	2570.5	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C)C(O)C1O	3659.8	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O[Si](C)(C)C)C1O	2765.5	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O[Si](C)(C)C)C1O	2562.7	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O[Si](C)(C)C)C1O	3642.4	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C1O[Si](C)(C)C	2702.6	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C1O[Si](C)(C)C	2483.1	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C1O[Si](C)(C)C	3520.8	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2760.7	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2578.7	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3214.3	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2786.3	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2620.0	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2858.4	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O)C1O	3034.4	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O)C1O	2787.5	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O)C1O	4239.0	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O	3000.5	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O	2699.3	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O	4143.3	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C1O	2994.3	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C1O	2683.7	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C1O	4110.1	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C1O	3005.8	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C1O	2683.5	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C1O	4120.1	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3268.3	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3037.4	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3694.2	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3240.8	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	2982.8	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3658.3	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3252.4	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2970.2	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C([N+](=O)[O-])C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3648.2	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3500.2	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3269.8	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3445.7	Standard polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3701.0	Semi standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3385.9	Standard non polar	33892256
4-Nitrophenyl beta-D-glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C([N+](=O)[O-])C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3204.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kh0-9880000000-2a475a7dd9b2b5e4adc1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl beta-D-glucopyranoside GC-MS (TBDMS_3_4) - 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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

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

227670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

259380

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 4-Nitrophenyl beta-D-glucopyranoside (HMDB0245678)

MOL for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

3D MOL for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

3D SDF for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

3D-SDF for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

PDB for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

3D PDB for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

SMILES for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

INCHI for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

Structure for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

3D Structure for HMDB0245678 (4-Nitrophenyl beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

NMR Spectra