NP-MRD: Showing NP-Card for Peonidin 3,5-diglucoside (NP0046033)

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Record Information

Version

2.0

Created at

2022-03-17 19:47:18 UTC

Updated at

2022-03-17 19:47:18 UTC

NP-MRD ID

NP0046033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peonidin 3,5-diglucoside

Description

Peonidin 3,5-diglucoside is found in Beaufortia squarrosa, Dioscorea trifida , Dioscorea tryphida, Fuchsia hybrida, Gladiolus spp., Ipomoea nil , Lathyrus odoratus , Lonicera japonica , Lumnitzera littorea, Magnolia spp., Paeonia albiflora , Paeonia spp., Pelargonium sp. , Podocarpus spp., Prunella vulgaris , Rhododendron simsii, Saxifraga spp. and Tillandsia spp..

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216162D          

 44 48  0  0  1  0            999 V2000
    3.2801    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.0063    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0067    2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2923   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0067   -2.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7212   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7212   -0.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0067   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -2.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.4687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9946   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9946   -1.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2801   -2.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5656   -1.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5656   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -2.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    3.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 10 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
  4 44  1  0  0  0  0
M  CHG  1  18   1
M  END


  Mrv0541 02241216162D          

 44 48  0  0  1  0            999 V2000
    3.2801    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    2.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.0063    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0067    2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2923   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0067   -2.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7212   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7212   -0.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0067   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -2.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.4687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9946   -0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9946   -1.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2801   -2.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5656   -1.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5656   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -2.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    3.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 15 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 10 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
  4 44  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
NP0046033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1

> <INCHI_KEY>
IPVSUYLZIAYTOK-DPOJTEBASA-O

> <FORMULA>
C28H33O16

> <MOLECULAR_WEIGHT>
625.552

> <EXACT_MASS>
625.176860008

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
60.274200690776674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-2.2445999999999997

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.398775009986728

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661496505644603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
261.59

> <JCHEM_REFRACTIVITY>
152.88420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-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       6.123   8.365   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.457   7.595   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.457   6.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.790   5.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.790   3.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.457   2.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.123   3.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.123   5.285   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.789   2.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.789   1.435   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.456   0.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.122   1.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.788   0.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.546   1.435   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.546   2.975   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.788   3.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.122   2.975   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.456   3.745   0.000  0.00  0.00           O+1
HETATM   19  O   UNK     0      -1.879   3.745   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.788  -0.875   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.546  -1.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.546  -3.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.879  -3.955   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.213  -3.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.213  -1.645   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.879  -0.875   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.547  -0.875   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.547   0.665   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.547  -3.955   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.879  -5.495   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.788  -3.955   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.123   0.665   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.123  -0.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.457  -1.645   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.457  -3.185   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.123  -3.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.789  -3.185   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.789  -1.645   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.456  -3.955   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.122  -3.185   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.123  -5.495   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.790  -3.955   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.790  -0.875   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.124   6.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   18                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17    9                                                       
CONECT   19   15                                                            
CONECT   20   13   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   10   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44    4                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃O₁₆

Average Mass

625.5520 Da

Monoisotopic Mass

625.17686 Da

IUPAC Name

7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

Traditional Name

7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

CAS Registry Number

132-37-6

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1

InChI Key

IPVSUYLZIAYTOK-DPOJTEBASA-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
Allium schoenoprasum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ananas comosus	FooDB	KNAPSACK
Beaufortia squarrosa	Plant	KNApSAcK
Dioscorea trifida	Plant	KNApSAcK
Dioscorea tryphida	Plant	KNApSAcK
Fuchsia hybrida	Plant	KNApSAcK
Gladiolus spp.	Plant	KNApSAcK
Hippophae rhamnoides	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ipomoea nil	Plant	KNApSAcK
Lathyrus odoratus	Plant	KNApSAcK
Lonicera japonica	Plant	KNApSAcK
Lumnitzera littorea	Plant	KNApSAcK
Magnolia spp.	Plant	KNApSAcK
Paeonia lactiflora	Plant	KNApSAcK
Paeonia spp.	Plant	KNApSAcK
Pelargonium sp.	Plant	KNApSAcK
Podocarpus spp.	Plant	KNApSAcK
Prunella vulgaris	Plant	KNApSAcK
Rhododendron simsii	Plant	KNApSAcK
Saxifraga spp.	Plant	KNApSAcK
Tillandsia spp.	Plant	KNApSAcK
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary 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	-0.08	ALOGPS
logP	-2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	261.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.88 m³·mol⁻¹	ChemAxon
Polarizability	60.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002754

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

5488811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peonidin 3,5-diglucoside (NP0046033)

MOL for NP0046033 (Peonidin 3,5-diglucoside)

3D MOL for NP0046033 (Peonidin 3,5-diglucoside)

3D SDF for NP0046033 (Peonidin 3,5-diglucoside)

3D-SDF for NP0046033 (Peonidin 3,5-diglucoside)

PDB for NP0046033 (Peonidin 3,5-diglucoside)

3D PDB for NP0046033 (Peonidin 3,5-diglucoside)

SMILES for NP0046033 (Peonidin 3,5-diglucoside)

INCHI for NP0046033 (Peonidin 3,5-diglucoside)

Structure for NP0046033 (Peonidin 3,5-diglucoside)

3D Structure for NP0046033 (Peonidin 3,5-diglucoside)