NP-MRD: Showing NP-Card for Cyanidin 3-(6''-succinyl-glucoside) (NP0045233)

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Record Information

Version

2.0

Created at

2022-03-17 19:09:46 UTC

Updated at

2022-03-17 19:09:46 UTC

NP-MRD ID

NP0045233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-(6''-succinyl-glucoside)

Description

Cyanidin 3-(6''-succinyl-glucoside) belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Cyanidin 3-(6''-succinyl-glucoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cyanidin 3-(6''-succinyl-glucoside) is found, on average, in the highest concentration within strawberries. Cyanidin 3-(6''-succinyl-glucoside) is found in Phragmites australis . This could make cyanidin 3-(6''-succinyl-glucoside) a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

Cyanidin 3-O-(6"-succinyl-glucoside)
  Mrv1652305231900222D          

 44 47  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  6  0  0  0
M  CHG  1  26   1
M  END

     RDKit          3D

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 25 14  1  0
 33 26  1  0
 23 16  1  0
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 33 58  1  0
 34 59  1  1
 35 60  1  0
 36 61  1  1
 37 62  1  0
 38 63  1  1
 39 64  1  0
M  CHG  1  24   1
M  END

Cyanidin 3-O-(6"-succinyl-glucoside)
  Mrv1652305231900222D          

 44 47  0  0  1  0            999 V2000
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   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  6  0  0  0
 39 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  6  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
NP0045233

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1

> <INCHI_KEY>
MIYGQTFETYBMKF-WVXUANQFSA-O

> <FORMULA>
C25H25O14

> <MOLECULAR_WEIGHT>
549.4576

> <EXACT_MASS>
549.124430508

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.04891871409069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.6079999999999979

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.389075763338537

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.661662511204582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102975708135

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

> <JCHEM_REFRACTIVITY>
136.3023

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cyanidin 3-O-(6"-succinyl-glucoside)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+1
HETATM   27  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   42                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   16   28                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   13   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39    2   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
Cyanidin 3-(6-O-succinoyl-beta-D-glucopyranoside)	HMDB
Cyanidin 3-O-(6''-succinyl-glucoside)	HMDB

Chemical Formula

C₂₅H₂₅O₁₄

Average Mass

549.4576 Da

Monoisotopic Mass

549.12443 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

216692-08-9

SMILES

[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChI Key

MIYGQTFETYBMKF-WVXUANQFSA-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
Fragaria x ananassa	FooDB	PHENOL EXPLORER
Phragmites australis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Dibenzopyran
Benzopyran
2-benzopyran
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	1.68	ALOGPS
logP	0.61	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	52.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0029237

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

FDB000013

KNApSAcK ID

Not Available

Chemspider ID

30776741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100917934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-(6''-succinyl-glucoside) (NP0045233)

MOL for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

3D MOL for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

3D SDF for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

3D-SDF for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

PDB for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

3D PDB for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

SMILES for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

INCHI for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

Structure for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))

3D Structure for NP0045233 (Cyanidin 3-(6''-succinyl-glucoside))