Np mrd loader

Showing NP-Card for Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] (NP0048963)

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Record Information
Version2.0
Created at2022-03-17 21:04:56 UTC
Updated at2022-03-17 21:04:57 UTC
NP-MRD IDNP0048963
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside]
Description Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] is found in Foeniculum vulgare , Apium australe, Artedia squamata, Astrodaucus orientalis , Conium maculatum , Crithmum maritimum , Daucus maximus, Oenanthe crocata , Torilis nodosa and Yabea microcarpa.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])


  Mrv1533007151515372D          

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M  CHG  1  60   1
M  END
Download

3D MOL for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

Download
3D SDF for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])

  Mrv1533007151515372D          

 81 87  0  0  1  0            999 V2000
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    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
 16  3  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  2  0  0  0  0
 23 13  1  0  0  0  0
 24 11  2  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  2  0  0  0  0
 27 12  1  0  0  0  0
 28 14  1  1  0  0  0
 29 15  1  6  0  0  0
  6 30  1  4  0  0  0
 31 23  1  0  0  0  0
 32 25  2  0  0  0  0
 32 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  2  0  0  0  0
 40 36  1  0  0  0  0
 41 38  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44 18  1  0  0  0  0
 45 20  1  0  0  0  0
 46 21  2  0  0  0  0
 47 22  1  0  0  0  0
 23 48  1  1  0  0  0
 49 30  1  0  0  0  0
 31 50  1  1  0  0  0
 51 32  1  0  0  0  0
 33 52  1  6  0  0  0
 34 53  1  6  0  0  0
 35 54  1  6  0  0  0
 36 55  1  1  0  0  0
 37 56  1  1  0  0  0
 38 57  1  6  0  0  0
 58  1  1  0  0  0  0
 58 25  1  0  0  0  0
 59  2  1  0  0  0  0
 59 26  1  0  0  0  0
 60 14  1  4  0  0  0
 60 30  2  0  0  0  0
 61 13  1  0  0  0  0
 61 42  1  0  0  0  0
 62 15  1  0  0  0  0
 41 62  1  1  0  0  0
 63 24  1  0  0  0  0
 63 39  1  0  0  0  0
 64 27  1  0  0  0  0
 43 64  1  6  0  0  0
 65 28  1  0  0  0  0
 65 41  1  0  0  0  0
 66 29  1  0  0  0  0
 66 43  1  0  0  0  0
 40 67  1  1  0  0  0
 42 67  1  6  0  0  0
 23 68  1  6  0  0  0
 28 69  1  6  0  0  0
 29 70  1  1  0  0  0
 31 71  1  1  0  0  0
 33 72  1  1  0  0  0
 34 73  1  1  0  0  0
 35 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  6  0  0  0
 38 77  1  1  0  0  0
 40 78  1  6  0  0  0
 41 79  1  6  0  0  0
 42 80  1  1  0  0  0
 43 81  1  1  0  0  0
M  CHG  1  60   1
M  END
> <DATABASE_ID>
NP0048963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1

> <INCHI_KEY>
LWQKGKRDBZVYNE-DBWHLQOESA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.84

> <EXACT_MASS>
949.260828878

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4836206935179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-8.398636506354151

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.53970523937246

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9715212200925842

> <JCHEM_PKA_STRONGEST_BASIC>
2.545556335476087

> <JCHEM_POLAR_SURFACE_AREA>
397.27000000000015

> <JCHEM_REFRACTIVITY>
237.2952000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])
Download
PDB for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])
HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.335  18.480   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+1
HETATM   61  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      16.004   3.080   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      13.337   3.080   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
CONECT    1   58                                                            
CONECT    2   59                                                            
CONECT    3    6   16                                                       
CONECT    4    5   17                                                       
CONECT    5    4   20                                                       
CONECT    6    3   30                                                       
CONECT    7   16   25                                                       
CONECT    8   16   26                                                       
CONECT    9   17   22                                                       
CONECT   10   18   21                                                       
CONECT   11   18   24                                                       
CONECT   12   19   27                                                       
CONECT   13   23   61                                                       
CONECT   14   28   60                                                       
CONECT   15   29   62                                                       
CONECT   16    3    7    8                                                  
CONECT   17    4    9   39                                                  
CONECT   18   10   11   44                                                  
CONECT   19   12   21   24                                                  
CONECT   20    5   22   45                                                  
CONECT   21   10   19   46                                                  
CONECT   22    9   20   47                                                  
CONECT   23   13   31   48   68                                             
CONECT   24   11   19   63                                                  
CONECT   25    7   32   58                                                  
CONECT   26    8   32   59                                                  
CONECT   27   12   39   64                                                  
CONECT   28   14   33   65   69                                             
CONECT   29   15   34   66   70                                             
CONECT   30    6   49   60                                                  
CONECT   31   23   37   50   71                                             
CONECT   32   25   26   51                                                  
CONECT   33   28   35   52   72                                             
CONECT   34   29   36   53   73                                             
CONECT   35   33   38   54   74                                             
CONECT   36   34   40   55   75                                             
CONECT   37   31   42   56   76                                             
CONECT   38   35   41   57   77                                             
CONECT   39   17   27   63                                                  
CONECT   40   36   43   67   78                                             
CONECT   41   38   62   65   79                                             
CONECT   42   37   61   67   80                                             
CONECT   43   40   64   66   81                                             
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58    1   25                                                       
CONECT   59    2   26                                                       
CONECT   60   14   30                                                       
CONECT   61   13   42                                                       
CONECT   62   15   41                                                       
CONECT   63   24   39                                                       
CONECT   64   27   43                                                       
CONECT   65   28   41                                                       
CONECT   66   29   43                                                       
CONECT   67   40   42                                                       
CONECT   68   23                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END

Download
3D PDB for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])
Download
SMILES for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O
Download
INCHI for NP0048963 (Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside])
InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC43H49O24
Average Mass949.8400 Da
Monoisotopic Mass949.26083 Da
IUPAC Name{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium
Traditional Name{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-ylidene]oxidanium
CAS Registry Number142630-71-5
SMILES
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-38,40-43,48,50,52-57H,13-15H2,1-2H3,(H4-,44,45,46,47,49,51)/p+1/t23-,28-,29-,31+,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1
InChI KeyLWQKGKRDBZVYNE-DBWHLQOESA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum foeniculumPlant
Apium australePlant
Apium graveolensFooDB
Artedia squamataPlant
Astrodaucus orientalisPlant
Conium maculatumPlant
Crithmum maritimumPlant
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Daucus maximusPlant
Foeniculum vulgareFooDB
Oenanthe crocataPlant
Torilis nodosaPlant
Yabea microcarpaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides  
Alternative Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
    • 

  • Oligosaccharide
    • 

  • Anthocyanin
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • M-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Catechol
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.24ALOGPS
logP-8.4ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)2.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area397.27 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity237.3 m³·mol⁻¹ChemAxon
Polarizability89.48 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017156  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587512  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available