NP-MRD: Showing NP-Card for Tricin 7-[rhamnosyl-(1->2)-galacturonide] (NP0337870)

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Record Information

Version

2.0

Created at

2024-09-11 12:49:18 UTC

Updated at

2024-09-11 12:49:18 UTC

NP-MRD ID

NP0337870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tricin 7-[rhamnosyl-(1->2)-galacturonide]

Description

Based on a literature review very few articles have been published on Tricin 7-[rhamnosyl-(1->2)-galacturonide].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315212D          

 46 50  0  0  0  0            999 V2000
   -1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4292    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7148    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 32 33  2  0  0  0  0
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 33 40  1  0  0  0  0
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 37 38  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv2104 05262315212D          

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   -2.1427    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8577    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  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 43  1  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
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)

> <INCHI_KEY>
CFWKEIXHBVWGIW-UHFFFAOYNA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.558

> <EXACT_MASS>
652.16394957

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.709964166971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.28037263199999896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.293521842019307

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.796997143239176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042247543

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
148.72169999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.668   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.000   1.155   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.000   2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.334   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.669   2.695   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.001   3.465   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.334  -4.235   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.669  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.001  -4.235   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.001  -5.775   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.000   5.775   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.334   5.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.669   5.775   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.001   0.385   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.669   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.334   0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.334  -1.155   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.669  -1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.001  -1.155   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.668  -4.235   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.668  -1.155   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.001   5.005   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.001   3.465   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.333   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.333   1.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.001   0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.333   1.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.333   2.695   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.668   3.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.000   2.695   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.000   1.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.668   0.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.668   5.005   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.001  -4.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.669  -3.465   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.669  -1.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.334  -1.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.334   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.669   1.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.001   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.001  -1.155   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336  -1.925   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   1.155   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.668   0.385   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   18                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    4   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    5   14   16                                                  
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    8   17   19                                                  
CONECT   19   18   22                                                       
CONECT   20   21                                                            
CONECT   21    9   20   22                                                  
CONECT   22   19   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   29   33                                                       
CONECT   35   31                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   33   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₇

Average Mass

652.5580 Da

Monoisotopic Mass

652.16395 Da

IUPAC Name

3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)=O)C=C2O1

InChI Identifier

InChI=1/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)

InChI Key

CFWKEIXHBVWGIW-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-0.28	ChemAxon
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.72 m³·mol⁻¹	ChemAxon
Polarizability	62.71 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tricin 7-[rhamnosyl-(1->2)-galacturonide] (NP0337870)

MOL for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D MOL for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D SDF for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D-SDF for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

PDB for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D PDB for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

SMILES for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

INCHI for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

Structure for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])

3D Structure for NP0337870 (Tricin 7-[rhamnosyl-(1->2)-galacturonide])