NP-MRD: Showing NP-Card for Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside (NP0055071)

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Record Information

Version

2.0

Created at

2022-04-28 01:13:20 UTC

Updated at

2022-04-28 01:13:20 UTC

NP-MRD ID

NP0055071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside

Description

5-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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. Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 5-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1λ⁴-chromen-1-ylium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203132D          

 69 75  0  0  1  0            999 V2000
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 66 68  1  0  0  0  0
  1 69  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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 60108  1  1
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 58106  1  1
 59107  1  0
M  CHG  1  19   1
M  END


  Mrv1652304282203132D          

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M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0055071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CO[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@H]2OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p+1/t24-,28-,29-,33-,34-,35-,36-,37-,38-,39+,41+,42+,43-,44-/m1/s1

> <INCHI_KEY>
JKGXHHXZZLNEGD-XUYFGVRGSA-O

> <FORMULA>
C44H47O25

> <MOLECULAR_WEIGHT>
975.834

> <EXACT_MASS>
975.240093434

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
91.32660856017573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
-0.01830000000000198

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.64761678942381

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241419396606715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858602762305335

> <JCHEM_POLAR_SURFACE_AREA>
401.18000000000006

> <JCHEM_REFRACTIVITY>
231.89690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium

> <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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   69                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   15                                                            
CONECT   30   14   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43    8   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51    3   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   52   60                                                  
CONECT   60   59                                                            
CONECT   61   54   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69    1                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₇O₂₅

Average Mass

975.8340 Da

Monoisotopic Mass

975.24009 Da

IUPAC Name

5-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CO[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@H]2OC2=CC3=C(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@@H](O)[C@@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C44H46O25/c45-19-5-1-17(2-6-19)3-8-31(52)61-15-29-35(56)37(58)41(69-42-38(59)33(54)24(49)14-63-42)44(68-29)66-27-12-21-25(64-40(27)18-4-7-22(47)23(48)9-18)10-20(46)11-26(21)65-43-39(60)36(57)34(55)28(67-43)16-62-32(53)13-30(50)51/h1-12,24,28-29,33-39,41-44,49,54-60H,13-16H2,(H4-,45,46,47,48,50,51,52)/p+1/t24-,28-,29-,33-,34-,35-,36-,37-,38-,39+,41+,42+,43-,44-/m1/s1

InChI Key

JKGXHHXZZLNEGD-XUYFGVRGSA-O

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
Arabidopsis thaliana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.43	ALOGPS
logP	-0.018	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	401.18 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	231.9 m³·mol⁻¹	ChemAxon
Polarizability	91.33 Å³	ChemAxon
Number of Rings	7	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

163190798

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside (NP0055071)

MOL for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

3D MOL for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

3D SDF for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

3D-SDF for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

PDB for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

3D PDB for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

SMILES for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

INCHI for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

Structure for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)

3D Structure for NP0055071 (Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside)