NP-MRD: Showing NP-Card for Malvidin 3-glucoside-4-vinylguaiacol (NP0049538)

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Record Information

Version

2.0

Created at

2022-03-17 21:14:06 UTC

Updated at

2022-03-17 21:14:06 UTC

NP-MRD ID

NP0049538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malvidin 3-glucoside-4-vinylguaiacol

Description

Malvidin 3-glucoside-4-vinylguaiacol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Malvidin 3-glucoside-4-vinylguaiacol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, malvidin 3-glucoside-4-vinylguaiacol has been detected, but not quantified in, alcoholic beverages and common grapes. This could make malvidin 3-glucoside-4-vinylguaiacol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241210332D          

 46 51  0  0  0  0            999 V2000
   -7.8720    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.9809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -4.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -2.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3641   -2.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6016   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0141   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -5.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
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 13  8  1  0  0  0  0
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 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 37 44  1  1  0  0  0
 42 45  1  0  0  0  0
  9 40  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv0541 02241210332D          

 46 51  0  0  0  0            999 V2000
   -7.8720    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.9809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -4.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -2.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3641   -2.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6016   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0141   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -5.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  5  8  1  0  0  0  0
 13  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 37 44  1  1  0  0  0
 42 45  1  0  0  0  0
  9 40  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0049538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1

> <INCHI_KEY>
QARRSDFIUQJIHX-QPZIMESWSA-O

> <FORMULA>
C32H31O14

> <MOLECULAR_WEIGHT>
639.5801

> <EXACT_MASS>
639.1713807

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
63.84612349553434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
1.0199999999999971

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.831725477942189

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7219904738142127

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
210.12999999999997

> <JCHEM_REFRACTIVITY>
169.21520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.694   1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.028   1.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.028  -0.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.694  -1.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.361  -0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.361   1.061   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.027   1.831   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0     -12.027  -1.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.693  -0.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.693   1.061   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -14.694  -2.789   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.361  -3.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.027  -2.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.360   1.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.026   4.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.360   3.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.026   1.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.692   1.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.692   3.371   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.026   5.681   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.360   6.451   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.359   4.141   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.359   1.061   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.359  -0.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.361  -5.099   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.694  -5.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.694  -7.409   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.361  -8.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.027  -7.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.027  -5.869   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.693  -8.179   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -17.362   1.782   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.361  -9.719   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.360  -3.916   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.590  -5.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.050  -5.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.280  -3.916   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.050  -2.583   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.590  -2.583   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.360  -1.249   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.280  -1.249   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.360  -6.584   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.280  -6.584   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.740  -3.916   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.590  -7.917   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.693  -9.719   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    6    8    4                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9    5   13                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9    7   14                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13    8   12                                                       
CONECT   14   10   16   17                                                  
CONECT   15   16   19   20                                                  
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   15   22                                                  
CONECT   20   15   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   25   29                                                       
CONECT   31   29   46                                                       
CONECT   32    2                                                            
CONECT   33   28                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39    9                                                       
CONECT   41   38                                                            
CONECT   42   35   45                                                       
CONECT   43   36                                                            
CONECT   44   37                                                            
CONECT   45   42                                                            
CONECT   46   31                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₁O₁₄

Average Mass

639.5801 Da

Monoisotopic Mass

639.17138 Da

IUPAC Name

11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

CAS Registry Number

388089-40-5

SMILES

COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1

InChI Key

QARRSDFIUQJIHX-QPZIMESWSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vitis vinifera L.	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Not Available

Substituents

Not Available

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	2.9	ALOGPS
logP	1.02	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	210.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.22 m³·mol⁻¹	ChemAxon
Polarizability	63.85 Å³	ChemAxon
Number of Rings	6	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

HMDB0039966

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019633

KNApSAcK ID

C00011189

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

102022659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Malvidin 3-glucoside-4-vinylguaiacol (NP0049538)

MOL for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

3D MOL for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

3D SDF for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

3D-SDF for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

PDB for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

3D PDB for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

SMILES for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

INCHI for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

Structure for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)

3D Structure for NP0049538 (Malvidin 3-glucoside-4-vinylguaiacol)