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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:56 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033137

Secondary Accession Numbers

HMDB33137

Metabolite Identification

Common Name

2-Methoxycarbonylphenyl beta-D-glucopyranoside

Description

2-Methoxycarbonylphenyl beta-D-glucopyranoside 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. 2-Methoxycarbonylphenyl beta-D-glucopyranoside has been detected, but not quantified in, fruits. This could make 2-methoxycarbonylphenyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxycarbonylphenyl beta-D-glucopyranoside.

Structure

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

HMDB0033137
     RDKit          3D
2-Methoxycarbonylphenyl beta-D-glucopyranoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.2119    0.2743   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.1959   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1529   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.1829   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.0740    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0475    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.0213    3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.0638    3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.0367    2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.0321    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.0621    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.0431    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.1346   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.0753   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -2.4352   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -3.0331   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.2028   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.3955   -0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    1.2220   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    2.1441    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.2933   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.3735    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    1.1254   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    0.4913   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.6292   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.0811    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.0407    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -0.1187    4.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.0711    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.0288    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -0.6022   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -3.0577   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.3161   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -2.5944    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.3789    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.3525   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    1.4582   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.5480   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5006   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    3.2290   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

  Mrv0541 05061306562D          

 22 23  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033137

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3

> <INCHI_KEY>
ONKIQNFPVXNOBV-UHFFFAOYSA-N

> <FORMULA>
C14H18O8

> <MOLECULAR_WEIGHT>
314.2879

> <EXACT_MASS>
314.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.097112896918993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.594910635

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19607920435157

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200109214890357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346266993

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
72.2086

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033137
     RDKit          3D
2-Methoxycarbonylphenyl beta-D-glucopyranoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.2119    0.2743   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.1959   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1529   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.1829   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.0740    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0475    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.0213    3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.0638    3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.0367    2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.0321    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.0621    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.0431    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.1346   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.0753   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -2.4352   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -3.0331   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.2028   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.3955   -0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    1.2220   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    2.1441    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.2933   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.3735    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    1.1254   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    0.4913   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.6292   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.0811    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.0407    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -0.1187    4.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.0711    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.0288    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -0.6022   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -3.0577   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.3161   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -2.5944    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.3789    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.3525   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    1.4582   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.5480   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5006   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    3.2290   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   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  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   15                                                       
CONECT    7    4    8   13                                                  
CONECT    8    5    7   21                                                  
CONECT    9    6   10   22                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   14   18                                                  
CONECT   13    7   19   20                                                  
CONECT   14   12   21   22                                                  
CONECT   15    6                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20    1   13                                                       
CONECT   21    8   14                                                       
CONECT   22    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0033137
HETATM    1  C1  UNL     1       5.212   0.274  -1.553  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.719   0.196  -0.228  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.358   0.153  -0.039  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.606   0.183  -1.034  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.769   0.074   1.280  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.630   0.047   2.372  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.117  -0.021   3.639  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.758  -0.064   3.832  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.934  -0.037   2.746  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.393   0.032   1.445  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.624   0.062   0.326  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.747   0.043   0.167  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.099  -1.135  -0.441  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.234  -1.075  -1.196  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.812  -2.435  -1.499  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.117  -3.033  -0.271  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.242  -0.203  -0.456  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.527  -0.396  -0.887  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.749   1.222  -0.746  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.419   2.144   0.043  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.248   1.293  -0.518  1.00  0.00           C  
HETATM   22  O8  UNL     1      -1.030   2.374   0.332  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.724   1.125  -2.101  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.299   0.491  -1.578  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.039  -0.629  -2.141  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.711   0.081   2.215  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.803  -0.041   4.480  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.374  -0.119   4.865  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.143  -0.071   2.903  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.221   0.029   1.190  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.974  -0.602  -2.178  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.157  -3.058  -2.109  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.783  -2.316  -2.033  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.960  -2.594   0.046  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.175  -0.379   0.636  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.570  -0.352  -1.881  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.925   1.458  -1.814  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.180   2.548  -0.480  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.694   1.501  -1.453  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.062   3.229  -0.168  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12
CONECT   12   13   21   30
CONECT   13   14
CONECT   14   15   17   31
CONECT   15   16   32   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0033137
     RDKit          3D
2-Methoxycarbonylphenyl beta-D-glucopyranoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.2119    0.2743   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.1959   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.1529   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.1829   -1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    0.0740    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0475    2.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.0213    3.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.0638    3.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.0367    2.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.0321    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.0621    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.0431    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -1.1346   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.0753   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -2.4352   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -3.0331   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.2028   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.3955   -0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    1.2220   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    2.1441    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.2933   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.3735    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    1.1254   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    0.4913   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.6292   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.0811    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.0407    4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -0.1187    4.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.0711    2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.0288    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -0.6022   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -3.0577   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -2.3161   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -2.5944    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.3789    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697   -0.3525   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    1.4582   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    2.5480   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5006   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    3.2290   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methoxycarbonylphenyl b-D-glucopyranoside	Generator
2-Methoxycarbonylphenyl β-D-glucopyranoside	Generator
2-Hydroxy-1,4-benzenedicarboxylic acid	HMDB
2-Hydroxyterephthalic acid	HMDB
Hydroxyterephthalic acid	HMDB
Methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator
Methyl salicylic acid glucoside	Generator

Chemical Formula

C₁₄H₁₈O₈

Average Molecular Weight

314.2879

Monoisotopic Molecular Weight

314.100167552

IUPAC Name

methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

10019-60-0

SMILES

COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3

InChI Key

ONKIQNFPVXNOBV-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
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033137)
Cytoplasm (HMDB: HMDB0033137)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033137)

Source

Exogenous

Exogenous (HMDB: HMDB0033137)

Food

Food (HMDB: HMDB0033137)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033137)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033137)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	106 - 108 °C	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	15.9 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-0.59	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.21 m³·mol⁻¹	ChemAxon
Polarizability	30.1 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]+	174.604	31661259
DarkChem	[M-H]-	168.038	31661259
DeepCCS	[M+H]+	170.075	30932474
DeepCCS	[M-H]-	167.717	30932474
DeepCCS	[M-2H]-	200.976	30932474
DeepCCS	[M+Na]+	176.202	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxycarbonylphenyl beta-D-glucopyranoside	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	3211.8	Standard polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	2654.1	Standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	2653.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2587.6	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2564.5	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2556.1	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2561.8	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2557.5	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2548.3	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2554.2	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2541.4	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2556.2	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2563.9	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2559.3	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2588.1	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2562.1	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2551.7	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,4TMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2611.4	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2808.0	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TBDMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2811.5	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TBDMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2806.9	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,1TBDMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2816.8	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3024.9	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TBDMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3018.0	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TBDMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3024.1	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TBDMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3019.0	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TBDMS,isomer #5	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3032.4	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,2TBDMS,isomer #6	COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3033.1	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(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	3239.0	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TBDMS,isomer #2	COC(=O)C1=CC=CC=C1OC1OC(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	3257.2	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TBDMS,isomer #3	COC(=O)C1=CC=CC=C1OC1OC(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	3239.5	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,3TBDMS,isomer #4	COC(=O)C1=CC=CC=C1OC1OC(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	3244.9	Semi standard non polar	33892256
2-Methoxycarbonylphenyl beta-D-glucopyranoside,4TBDMS,isomer #1	COC(=O)C1=CC=CC=C1OC1OC(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	3444.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05aj-7490000000-368d9dc53a29ebf6084b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-000i-1111190000-8ebbef5658cc33487510	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 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 - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0uxr-0943000000-e22d026994667a8a9f29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0udi-1900000000-341f12d1379edcc03913	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0ukc-5900000000-b0522226b19d955ab034	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0ik9-1938000000-461b65c4dd3aab3ffb06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0udi-1920000000-11414cd660247fcec596	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0f6x-9600000000-b6c71ee54efcfc24bb83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-03di-0709000000-bee41c3ea1cbfdd1366f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0006-9621000000-62160391fde1c9a7e125	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0006-9200000000-9f872b24f82d257c2960	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0g5a-0922000000-1945af74c71096af8ba9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0g4j-1940000000-032a0e0adffcbdf3f8ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxycarbonylphenyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-006t-7910000000-14654ecf657889289e62	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011138

KNApSAcK ID

Not Available

Chemspider ID

3606818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4405844

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 2-Methoxycarbonylphenyl beta-D-glucopyranoside (HMDB0033137)

MOL for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

3D MOL for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

3D SDF for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

3D-SDF for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

PDB for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

3D PDB for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

SMILES for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

INCHI for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

Structure for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

3D Structure for HMDB0033137 (2-Methoxycarbonylphenyl beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra