NP-MRD: Showing NP-Card for 5''-O-Syringoylkelampayoside A (NP0137885)

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Record Information

Version

2.0

Created at

2022-05-31 16:37:46 UTC

Updated at

2022-05-31 16:37:46 UTC

NP-MRD ID

NP0137885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5''-O-Syringoylkelampayoside A

Description

5''-O-Syringoylkelampayoside A belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 5''-O-Syringoylkelampayoside A is found in Cordiera sessilis. Based on a literature review very few articles have been published on 5''-O-Syringoylkelampayoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218372D          

 53 56  0  0  1  0            999 V2000
   -0.2375   -2.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4976   -0.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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 51 53  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652305312218372D          

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    0.4976   -0.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4976    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    3.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    4.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    4.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    3.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9265    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.4468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6410    0.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.3782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121    0.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -0.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -4.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1713   -4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -5.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -6.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -7.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -8.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -8.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -8.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -8.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -7.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -6.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -6.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.3381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7532   -3.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 11 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  1  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 40 50  1  0  0  0  0
 34 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0137885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC[C@@]2([H])O[C@@]([H])(OC3=CC(OC)=C(OC)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(COC(=O)C2=CC(OC)=C(O)C(OC)=C2)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1

> <INCHI_KEY>
JXFLXUHEPVEMKK-UTDQSPDHSA-N

> <FORMULA>
C29H38O17

> <MOLECULAR_WEIGHT>
658.606

> <EXACT_MASS>
658.210899764

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.48291647947086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
-0.47150846033333305

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.690487659983797

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.434533980480946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859944966694

> <JCHEM_POLAR_SURFACE_AREA>
230.74999999999997

> <JCHEM_REFRACTIVITY>
150.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -0.443  -4.627   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.929  -5.326   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.929  -3.786   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.263  -3.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.263  -1.476   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       3.596  -2.246   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       0.929  -0.706   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.929   0.834   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       0.929   2.374   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -0.405   1.604   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.405   3.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.738   3.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.738   5.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.072   6.224   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.072   7.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.405   6.224   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.405   7.764   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.929   8.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.929   5.454   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.263   6.224   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.596   5.454   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.929   3.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.263   1.604   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.596   2.374   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       2.263   3.144   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.596   0.834   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.930   0.064   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0       4.930   1.604   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.596  -0.706   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.263   0.064   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0       4.930  -1.476   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.175  -6.231   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.699  -7.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.159  -7.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.320  -9.227   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.347  -8.016   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.823  -9.481   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.793 -10.625   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.713 -10.305   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.269 -12.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.238 -13.234   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.714 -14.699   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.316 -15.843   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.823 -15.523   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.221 -15.019   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.696 -16.483   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.251 -13.874   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.757 -14.195   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.788 -13.050   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.775 -12.410   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.317  -6.231   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      -1.406  -7.320   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0      -1.782  -5.755   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32   51                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   29                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   23                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   11                                                       
CONECT   23    8   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26    5   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   51                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   40                                                       
CONECT   51   34    2   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₇

Average Mass

658.6060 Da

Monoisotopic Mass

658.21090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1014974-98-1

SMILES

[H][C@@]1(OC[C@@]2([H])O[C@@]([H])(OC3=CC(OC)=C(OC)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(COC(=O)C2=CC(OC)=C(O)C(OC)=C2)[C@@]1([H])O

InChI Identifier

InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1

InChI Key

JXFLXUHEPVEMKK-UTDQSPDHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Alibertia sessilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Gallic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
M-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Methoxyphenol
Benzoic acid or derivatives
Phenol ether
Benzoyl
Methoxybenzene
Phenoxy compound
Anisole
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Oxolane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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

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

24659740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24766792

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5''-O-Syringoylkelampayoside A (NP0137885)

MOL for NP0137885 (5''-O-Syringoylkelampayoside A)

3D MOL for NP0137885 (5''-O-Syringoylkelampayoside A)

3D SDF for NP0137885 (5''-O-Syringoylkelampayoside A)

3D-SDF for NP0137885 (5''-O-Syringoylkelampayoside A)

PDB for NP0137885 (5''-O-Syringoylkelampayoside A)

3D PDB for NP0137885 (5''-O-Syringoylkelampayoside A)

SMILES for NP0137885 (5''-O-Syringoylkelampayoside A)

INCHI for NP0137885 (5''-O-Syringoylkelampayoside A)

Structure for NP0137885 (5''-O-Syringoylkelampayoside A)

3D Structure for NP0137885 (5''-O-Syringoylkelampayoside A)