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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:12:22 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0041517

Secondary Accession Numbers

HMDB41517

Metabolite Identification

Common Name

beta-D-Glucopyranosyl anthranilate

Description

beta-D-Glucopyranosyl anthranilate 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. beta-D-Glucopyranosyl anthranilate has been detected, but not quantified in, corns (Zea mays) and fruits. This could make beta-D-glucopyranosyl anthranilate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on beta-D-Glucopyranosyl anthranilate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041517
     RDKit          3D
beta-D-Glucopyranosyl anthranilate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.5969    1.5009   -0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.4529   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    0.6019   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -0.4285    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -1.6129    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.7604    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.7321    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -0.9395    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -2.0442    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.0222   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.1281   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.8304    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3386    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2994    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.5644    3.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.1537   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.5659   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.2789   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.4722   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.0865   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    1.1147   -2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    1.4733   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3980    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    1.5333   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -0.3070    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -2.4254    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.6929    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.1396    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.5568    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    2.2786    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.8126    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.8865    3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917    0.2098   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.9147    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.3423   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -0.1604   -3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.8458   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8549   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  7  2  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END


  Mrv0541 05061312432D          

 21 22  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   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    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041517

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2

> <INCHI_KEY>
GTQKOJVFDJDUGN-UHFFFAOYSA-N

> <FORMULA>
C13H17NO7

> <MOLECULAR_WEIGHT>
299.2766

> <EXACT_MASS>
299.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.10060678648179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-0.6161653233333328

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19443432484945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195710678568044

> <JCHEM_PKA_STRONGEST_BASIC>
2.001633592894218

> <JCHEM_POLAR_SURFACE_AREA>
142.47

> <JCHEM_REFRACTIVITY>
70.4458

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041517
     RDKit          3D
beta-D-Glucopyranosyl anthranilate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.5969    1.5009   -0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.4529   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    0.6019   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -0.4285    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -1.6129    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.7604    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.7321    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -0.9395    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -2.0442    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.0222   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.1281   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.8304    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3386    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2994    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.5644    3.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.1537   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.5659   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.2789   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.4722   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.0865   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    1.1147   -2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    1.4733   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3980    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    1.5333   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -0.3070    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -2.4254    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.6929    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.1396    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.5568    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    2.2786    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.8126    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.8865    3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917    0.2098   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.9147    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.3423   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -0.1604   -3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.8458   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8549   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  7  2  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   15                                                       
CONECT    6    3    7   12                                                  
CONECT    7    4    6   14                                                  
CONECT    8    5    9   20                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   13   18                                                  
CONECT   12    6   19   21                                                  
CONECT   13   11   20   21                                                  
CONECT   14    7                                                            
CONECT   15    5                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20    8   13                                                       
CONECT   21   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041517
HETATM    1  N1  UNL     1      -2.597   1.501  -0.555  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.440   0.453  -0.117  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.831   0.602  -0.058  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.643  -0.429   0.371  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.040  -1.613   0.741  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.648  -1.760   0.682  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.842  -0.732   0.254  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.404  -0.940   0.212  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.924  -2.044   0.564  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.506   0.022  -0.200  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.878  -0.128  -0.258  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.451   0.830   0.580  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.653   0.339   1.021  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.401   1.299   1.912  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.599   1.564   3.021  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.453  -0.154  -0.131  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.523  -1.566  -0.162  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.945   0.279  -1.474  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.628  -0.472  -2.437  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.455   0.087  -1.634  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.852   1.115  -2.324  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.953   1.473  -1.348  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.646   2.398   0.001  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.295   1.533  -0.351  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.724  -0.307   0.414  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.671  -2.425   1.079  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.205  -2.693   0.976  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.224  -1.140   0.072  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.416  -0.557   1.669  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.577   2.279   1.413  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.311   0.813   2.267  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.925   0.887   3.193  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.492   0.210  -0.025  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.462  -1.915   0.774  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.225   1.342  -1.656  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.465  -0.160  -3.349  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.303  -0.846  -2.217  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.131   0.855  -2.922  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    3    7
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   28
CONECT   12   13
CONECT   13   14   16   29
CONECT   14   15   30   31
CONECT   15   32
CONECT   16   17   18   33
CONECT   17   34
CONECT   18   19   20   35
CONECT   19   36
CONECT   20   21   37
CONECT   21   38
END

HMDB0041517
     RDKit          3D
beta-D-Glucopyranosyl anthranilate
 38 39  0  0  0  0  0  0  0  0999 V2000
   -2.5969    1.5009   -0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.4529   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    0.6019   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -0.4285    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -1.6129    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -1.7604    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.7321    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -0.9395    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -2.0442    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.0222   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.1281   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.8304    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.3386    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2994    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.5644    3.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.1537   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.5659   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.2789   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.4722   -2.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550    0.0865   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521    1.1147   -2.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    1.4733   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.3980    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952    1.5333   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -0.3070    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -2.4254    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.6929    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.1396    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.5568    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    2.2786    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.8126    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.8865    3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917    0.2098   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.9147    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.3423   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -0.1604   -3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -0.8458   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.8549   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  7  2  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-D-Glucopyranosyl anthranilate	Generator
b-D-Glucopyranosyl anthranilic acid	Generator
beta-D-Glucopyranosyl anthranilic acid	Generator
Β-D-glucopyranosyl anthranilate	Generator
Β-D-glucopyranosyl anthranilic acid	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoic acid	Generator
Glucopyranosyl anthranilic acid	Generator

Chemical Formula

C₁₃H₁₇NO₇

Average Molecular Weight

299.2766

Monoisotopic Molecular Weight

299.100501903

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2

InChI Key

GTQKOJVFDJDUGN-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
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous amide
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Amine
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-12835 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041517)
Cytoplasm (HMDB: HMDB0041517)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041517)

Source

Exogenous

Food

Food (HMDB: HMDB0041517)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041517)
Poaceae (HMDB: HMDB0041517)

Not Available

Nutrient (HMDB: HMDB0041517)

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
Water Solubility	26.6 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-0.62	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.45 m³·mol⁻¹	ChemAxon
Polarizability	29.1 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
DarkChem	[M+H]+	167.291	31661259
DarkChem	[M-H]-	165.388	31661259
DeepCCS	[M+H]+	167.83	30932474
DeepCCS	[M-H]-	165.472	30932474
DeepCCS	[M-2H]-	198.774	30932474
DeepCCS	[M+Na]+	174.001	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	166.7	32859911
AllCCS	[M+NH4]+	173.2	32859911
AllCCS	[M+Na]+	174.1	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	166.0	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Glucopyranosyl anthranilate	NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O	4183.5	Standard polar	33892256
beta-D-Glucopyranosyl anthranilate	NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O	2711.5	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate	NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O	2722.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O	2683.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O	2644.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N)C1O	2637.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #4	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O	2640.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TMS,isomer #5	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O	2829.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O)C1O	2650.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #10	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2781.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #11	C[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O)[Si](C)(C)C	2818.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C)C1O	2653.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O[Si](C)(C)C	2657.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #4	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2784.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C1O	2640.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O[Si](C)(C)C	2630.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #7	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2782.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #8	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O[Si](C)(C)C	2639.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TMS,isomer #9	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2778.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2667.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #10	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2745.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #11	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O	2743.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #12	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2761.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C1O	2726.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #14	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)OC(CO)C(O)C1O	2748.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2692.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2778.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2667.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #5	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2775.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #6	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2782.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O	2735.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2659.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TMS,isomer #9	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2770.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2721.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2707.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #11	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	2715.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2777.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #3	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2812.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2739.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #5	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2786.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2721.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2730.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #8	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2757.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2725.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2832.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2669.7	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2771.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2712.5	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2798.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2746.6	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2789.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2697.5	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2747.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2659.5	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2845.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2675.7	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O	2920.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O	2914.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N)C1O	2916.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O	2918.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O	3085.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3116.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3248.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O)[Si](C)(C)C(C)(C)C	3200.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3115.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3118.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3224.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C1O	3116.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O)C1O[Si](C)(C)C(C)(C)C	3112.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3249.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3119.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3243.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3334.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3401.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O	3363.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3406.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1O	3357.1	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3364.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3371.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3408.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3340.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3405.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3413.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3339.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3309.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3419.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N)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	3590.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3515.4	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3518.2	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3547.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3628.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3520.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(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)C1O	3560.3	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3514.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3525.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(CO)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	3515.7	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3519.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3782.8	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3519.1	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C1O	3712.0	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[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)C1O	3577.7	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3773.9	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3621.3	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3720.5	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3564.0	Standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3692.6	Semi standard non polar	33892256
beta-D-Glucopyranosyl anthranilate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC=CC=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3531.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosyl anthranilate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pir-9650000000-e110171444bec3734fce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosyl anthranilate GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2911320000-194a8890697f50fbda88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Glucopyranosyl anthranilate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Negative-QTOF	splash10-00kv-2950000000-2cde06198b65478517ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Negative-QTOF	splash10-000f-8910000000-a0d921265933e174c623	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Negative-QTOF	splash10-0006-9400000000-e67ac52d13b029025ba4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Negative-QTOF	splash10-0006-9310000000-5605ad3e1c91bdbebf4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Negative-QTOF	splash10-0006-9300000000-da0b651a85219e642d14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Negative-QTOF	splash10-0006-9000000000-a56bb6561b73fe39863e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Positive-QTOF	splash10-0080-0921000000-f532c1bf570386ae4b08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Positive-QTOF	splash10-00di-0900000000-0d410bb4a53ec16dd053	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Positive-QTOF	splash10-00dr-6900000000-925548d4631874d820cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 10V, Positive-QTOF	splash10-0fk9-0903000000-a49df83bb78846da1e53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 20V, Positive-QTOF	splash10-00di-3900000000-51405a736ca8414b1c5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Glucopyranosyl anthranilate 40V, Positive-QTOF	splash10-006x-9510000000-148c624b804dab79e349	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB021492

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75595895

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for beta-D-Glucopyranosyl anthranilate (HMDB0041517)

MOL for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

3D MOL for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

3D SDF for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

3D-SDF for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

PDB for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

3D PDB for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

SMILES for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

INCHI for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

Structure for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

3D Structure for HMDB0041517 (beta-D-Glucopyranosyl anthranilate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra