NP-MRD: Showing NP-Card for 3,6'-Disinapoyl sucrose (NP0074958)

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Record Information

Version

2.0

Created at

2022-04-28 20:15:00 UTC

Updated at

2022-04-28 20:15:01 UTC

NP-MRD ID

NP0074958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6'-Disinapoyl sucrose

Description

3',6-Disinapoylsucrose, also known as 3-SF-6-sglu, belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 3,6'-Disinapoyl sucrose is found in Polygala glomerata, Polygala karensium, Polygala sibirica, Polygala tenuifolia Willd. , Polygala virgata, Polygala wattersii, Raphanus sativus and Ruta graveolens. 3,6'-Disinapoyl sucrose was first documented in 2015 (PMID: 26452897). Based on a literature review very few articles have been published on 3',6-Disinapoylsucrose (PMID: 27783048).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222152D          

 53 56  0  0  1  0            999 V2000
   -1.5268    0.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6309    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8239    1.5446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2719    0.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 17 65  1  0
 18 66  1  0
 20 67  1  1
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  6
 24 72  1  0
 25 73  1  1
 29 74  1  0
 30 75  1  0
 32 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 37 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  6
 43 86  1  0
 44 87  1  6
 45 88  1  0
 46 89  1  1
 47 90  1  0
 48 91  1  0
 51 92  1  0
 51 93  1  0
 51 94  1  0
 53 95  1  0
M  END


  Mrv1652304282222152D          

 53 56  0  0  1  0            999 V2000
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   -2.8858    0.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6309    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8239    1.5446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2719    0.9315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4649    1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    4.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    5.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    5.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    4.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    4.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    5.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    5.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3693   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4492   -2.6919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7041   -1.9072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4888   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -4.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -6.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -7.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -6.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -5.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -6.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -4.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  6  0  0  0
  4 25  1  1  0  0  0
  3 26  1  6  0  0  0
  2 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 49  1  1  0  0  0
 30 50  1  6  0  0  0
 50 51  1  0  0  0  0
 28 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1

> <INCHI_KEY>
FHIJMQWMMZEFBL-OPSYHMPNSA-N

> <FORMULA>
C34H42O19

> <MOLECULAR_WEIGHT>
754.691

> <EXACT_MASS>
754.232029132

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.65424250180365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.3011307663333326

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588785584102324

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987373793929539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

> <JCHEM_REFRACTIVITY>
177.7241

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      -2.850   0.274   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.356  -0.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.387   1.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.911   2.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.405   2.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.374   1.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.868   2.059   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.392   3.524   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.114   3.844   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.145   2.699   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.590   5.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.097   5.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.573   7.093   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.542   8.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.018   9.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.524  10.023   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.555   8.878   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.079   7.414   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.061   9.198   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.537  10.663   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.000  11.487   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.987  10.847   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.463  12.311   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.929   4.348   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.941   3.708   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.893   0.778   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.832  -1.511   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.802  -2.655   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.556  -3.560   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.032  -5.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.572  -5.025   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.048  -3.560   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.512  -3.084   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.657  -4.115   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.121  -3.639   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.337  -5.621   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.481  -6.652   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.161  -8.158   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.696  -8.634   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.376 -10.140   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.521 -11.171   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.985 -10.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.305  -9.188   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.130 -11.725   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.809 -13.232   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.200 -12.677   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.911 -10.616   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.591 -12.122   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.477  -6.271   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.127  -6.271   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.753  -7.678   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.771  -1.511   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.265  -1.831   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
CONECT   24    5                                                            
CONECT   25    4                                                            
CONECT   26    3                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29   32   52                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   50                                                  
CONECT   31   30   32   49                                                  
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47                                                            
CONECT   49   31                                                            
CONECT   50   30   51                                                       
CONECT   51   50                                                            
CONECT   52   28   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside	MeSH
3-SF-6-SGlu	MeSH
beta-D-(3-Sinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside	MeSH

Chemical Formula

C₃₄H₄₂O₁₉

Average Mass

754.6910 Da

Monoisotopic Mass

754.23203 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1

InChI Key

FHIJMQWMMZEFBL-OPSYHMPNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polygala glomerata	LOTUS Database	35616633
Polygala karensium	LOTUS Database	35616633
Polygala sibirica	LOTUS Database	35616633
Polygala tenuifolia	Plant	KNApSAcK
Polygala virgata	LOTUS Database	35616633
Polygala wattersii	LOTUS Database	35616633
Raphanus sativus	Plant	KNApSAcK
Ruta graveolens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Ketal
Fatty acid ester
Alkyl aryl ether
Phenol
Benzenoid
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Oxolane
Enoate ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
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	1.12	ALOGPS
logP	0.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	177.72 m³·mol⁻¹	ChemAxon
Polarizability	74.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10213903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11968389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian Y, Liu W, Lu Y, Wang Y, Chen X, Bai S, Zhao Y, He T, Lao F, Shang Y, Guo Y, She G: Naturally Occurring Cinnamic Acid Sugar Ester Derivatives. Molecules. 2016 Oct 24;21(10). pii: molecules21101402. doi: 10.3390/molecules21101402. [PubMed:27783048 ]
Shi Q, Chen J, Zhou Q, Lei H, Luan L, Liu X, Wu Y: Indirect identification of antioxidants in Polygalae Radix through their reaction with 2,2-diphenyl-1-picrylhydrazyl and subsequent HPLC-ESI-Q-TOF-MS/MS. Talanta. 2015 Nov 1;144:830-5. doi: 10.1016/j.talanta.2015.07.032. Epub 2015 Jul 11. [PubMed:26452897 ]

Showing NP-Card for 3,6'-Disinapoyl sucrose (NP0074958)

MOL for NP0074958 (3,6'-Disinapoyl sucrose)

3D MOL for NP0074958 (3,6'-Disinapoyl sucrose)

3D SDF for NP0074958 (3,6'-Disinapoyl sucrose)

3D-SDF for NP0074958 (3,6'-Disinapoyl sucrose)

PDB for NP0074958 (3,6'-Disinapoyl sucrose)

3D PDB for NP0074958 (3,6'-Disinapoyl sucrose)

SMILES for NP0074958 (3,6'-Disinapoyl sucrose)

INCHI for NP0074958 (3,6'-Disinapoyl sucrose)

Structure for NP0074958 (3,6'-Disinapoyl sucrose)

3D Structure for NP0074958 (3,6'-Disinapoyl sucrose)