NP-MRD: Showing NP-Card for 2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid (NP0331690)

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Record Information

Version

2.0

Created at

2023-06-21 04:07:40 UTC

Updated at

2024-09-03 04:16:31 UTC

NP-MRD ID

NP0331690

Natural Product DOI

https://doi.org/10.57994/0697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid

Description

Based on a literature review very few articles have been published on 477873-63-5.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100123D          

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M  END

     RDKit          3D

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  Mrv1652306202100123D          

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  1 28  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
LIVNOUBJFOXZOR-YMILTQATSA-N

> <FORMULA>
C16H22O9

> <MOLECULAR_WEIGHT>
358.343

> <EXACT_MASS>
358.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.587281338928115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.673741910333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200126690990569

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7069960108678925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344899773

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
82.55510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.5124    5.2225   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    4.5344   -0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    3.1717   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.4024   -1.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    1.0157   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    0.3769   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.1300   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -1.8804   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -2.0029    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.7558    1.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -1.1290    2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.1514   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.4650    0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.1688    1.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8792    1.9412    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.6516    2.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6444    3.4909    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    4.1923    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    1.6780    3.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956    2.3490    4.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.8029    4.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3906   -0.1999    5.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.1194    3.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0263   -0.5786    3.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.5422   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    5.0814   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    4.9170   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    6.2911   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    2.8455   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.4314   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -1.4100   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -1.4407   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -2.9025   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.4137   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.0835    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    1.8147    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    3.3425    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    4.2155    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.8544    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    4.7815    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.0406    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    3.1095    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.4021    4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.2826    5.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.6469    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -1.1223    4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    3.1782    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0
 21 19  1  0
 25  3  2  0
 19 16  1  0
  3  4  1  0
 16 15  1  0
  4  5  2  0
 15 14  1  0
  5  6  1  0
  6 12  2  0
 19 20  1  0
  3  2  1  0
 21 22  1  0
  2  1  1  0
 23 24  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 17 18  1  0
  9 11  1  0
 14 23  1  0
  9 10  2  0
 23 21  1  0
 12 13  1  0
 16 17  1  0
 14 13  1  0
 14 36  1  1
 19 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 17 38  1  0
 17 39  1  0
 16 37  1  1
 18 40  1  0
 25 47  1  0
  4 29  1  0
  5 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.512   5.223  -1.764  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.653   4.534  -0.863  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.597   3.172  -0.982  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.296   2.402  -1.906  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.132   1.016  -1.923  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.271   0.377  -1.014  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.124  -1.130  -1.093  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.081  -1.880  -0.172  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.492  -2.003   1.201  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.584  -2.756   1.516  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.028  -1.129   2.073  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.587   1.151  -0.060  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.213   0.465   0.817  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.745   1.169   1.950  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.879   1.941   1.535  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.512   2.652   2.599  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644   3.491   1.991  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.361   4.192   3.004  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.044   1.678   3.662  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.596   2.349   4.802  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.896   0.803   4.159  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.391  -0.200   5.063  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.161   0.119   3.008  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.026  -0.579   3.573  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.745   2.542  -0.067  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.192   5.081  -2.801  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.555   4.917  -1.626  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.446   6.291  -1.537  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.969   2.845  -2.632  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.680   0.431  -2.659  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.080  -1.410  -0.906  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.322  -1.441  -2.128  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.234  -2.902  -0.539  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.071  -1.414  -0.123  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.361  -1.083   2.806  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.028   1.815   2.388  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.795   3.342   3.062  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.232   4.215   1.280  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.346   2.854   1.440  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.987   4.782   2.541  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.834   1.041   3.245  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.113   3.110   4.453  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.192   1.402   4.750  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.993   0.283   5.667  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.797  -0.647   2.548  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.428  -1.122   4.288  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.204   3.178   0.625  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3   25    4    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5   12    7                                                  
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   35                                                       
CONECT   12   25    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   15   23   13   36                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   37                                             
CONECT   17   18   16   38   39                                             
CONECT   18   17   40                                                       
CONECT   19   21   16   20   41                                             
CONECT   20   19   42                                                       
CONECT   21   19   22   23   43                                             
CONECT   22   21   44                                                       
CONECT   23   24   14   21   45                                             
CONECT   24   23   46                                                       
CONECT   25   12    3   47                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -2.5124    5.2225   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    4.5344   -0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    3.1717   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    2.4024   -1.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    1.0157   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    0.3769   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.1300   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -1.8804   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -2.0029    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.7558    1.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -1.1290    2.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.1514   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126    0.4650    0.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.1688    1.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8792    1.9412    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    2.6516    2.5988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6444    3.4909    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    4.1923    3.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    1.6780    3.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5956    2.3490    4.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.8029    4.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3906   -0.1999    5.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    0.1194    3.0078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0263   -0.5786    3.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    2.5422   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    5.0814   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    4.9170   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    6.2911   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    2.8455   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.4314   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -1.4100   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -1.4407   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -2.9025   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707   -1.4137   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.0835    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    1.8147    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    3.3425    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    4.2155    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.8544    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    4.7815    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.0406    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    3.1095    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.4021    4.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    0.2826    5.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.6469    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -1.1223    4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    3.1782    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  1  0
 21 19  1  0
 25  3  2  0
 19 16  1  0
  3  4  1  0
 16 15  1  0
  4  5  2  0
 15 14  1  0
  5  6  1  0
  6 12  2  0
 19 20  1  0
  3  2  1  0
 21 22  1  0
  2  1  1  0
 23 24  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 17 18  1  0
  9 11  1  0
 14 23  1  0
  9 10  2  0
 23 21  1  0
 12 13  1  0
 16 17  1  0
 14 13  1  0
 14 36  1  1
 19 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 17 38  1  0
 17 39  1  0
 16 37  1  1
 18 40  1  0
 25 47  1  0
  4 29  1  0
  5 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₉

Average Mass

358.3430 Da

Monoisotopic Mass

358.12638 Da

IUPAC Name

3-(4-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid

Traditional Name

3-(4-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1

InChI Key

LIVNOUBJFOXZOR-YMILTQATSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	lihaibo1985124@sina.com	Not Available	Not Available	2023-06-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
3-phenylpropanoic-acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.54	ALOGPS
logP	-0.67	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.56 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9275569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11100427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1080/14786419.2023.2216348

Showing NP-Card for 2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid (NP0331690)

MOL for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

3D MOL for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

3D SDF for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

3D-SDF for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

PDB for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

3D PDB for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

SMILES for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

INCHI for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

Structure for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)

3D Structure for NP0331690 (2-O-β-d-glucosyloxy-4-methoxybenzenepropanoic acid)