NP-MRD: Showing NP-Card for Peonidin acetyl 3,5-diglucoside (NP0045649)

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Record Information

Version

2.0

Created at

2022-03-17 19:33:24 UTC

Updated at

2022-03-17 19:33:24 UTC

NP-MRD ID

NP0045649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peonidin acetyl 3,5-diglucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212262D          

 47 51  0  0  0  0            999 V2000
   -2.8286   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.7955    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -4.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6793   -3.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -3.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9720   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2575   -4.9206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5431   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -6.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 43  1  6  0  0  0
 27 28  1  1  0  0  0
 37 18  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 33 39  1  1  0  0  0
 34 40  1  6  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
 29 47  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv0541 02241212262D          

 47 51  0  0  0  0            999 V2000
   -2.8286   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.7955    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -4.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6793   -3.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -3.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9720   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2575   -4.9206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5431   -4.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5431   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -4.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -6.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 43  1  6  0  0  0
 27 28  1  1  0  0  0
 37 18  1  1  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 33 39  1  1  0  0  0
 34 40  1  6  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
 29 47  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0045649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1

> <INCHI_KEY>
KOJLDSZARRTMAS-FYBHVKCMSA-O

> <FORMULA>
C30H35O17

> <MOLECULAR_WEIGHT>
667.5887

> <EXACT_MASS>
667.187424694

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.29188468428923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.815500000000001

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.398774972152655

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661496503691934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

> <JCHEM_POLAR_SURFACE_AREA>
267.65999999999997

> <JCHEM_REFRACTIVITY>
162.03570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(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      -5.280  -1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.614  -2.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.614  -3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.280  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.946  -3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.946  -2.255   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.613  -1.485   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -2.613  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.279  -3.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.279  -2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.055  -1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.388   0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.055   0.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.388  -2.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.722  -1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.722   0.055   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.947  -1.485   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.280  -6.105   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.388   2.365   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.722   3.135   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.056   0.825   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.055  -7.232   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.825  -8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.365  -8.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.135  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.365  -5.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.825  -5.899   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.055  -4.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.055  -9.900   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.135  -9.900   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.675  -7.232   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.947  -6.105   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.281  -6.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.281  -8.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.947  -9.185   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.614  -8.415   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.614  -6.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.280  -9.185   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.615  -6.105   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.615  -9.185   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.947 -10.725   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -11.948  -6.875   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.135  -4.565   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.819 -12.210   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.485 -11.440   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.152 -12.210   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.485  -9.900   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   21                                                  
CONECT   17    2                                                            
CONECT   18    4   37                                                       
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   43                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   47                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   18   32   36                                                  
CONECT   38   36                                                            
CONECT   39   33   42                                                       
CONECT   40   34                                                            
CONECT   41   35                                                            
CONECT   42   39                                                            
CONECT   43   26                                                            
CONECT   44   45                                                            
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   29   45                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅O₁₇

Average Mass

667.5887 Da

Monoisotopic Mass

667.18742 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1

InChI Key

KOJLDSZARRTMAS-FYBHVKCMSA-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
Vitis vinifera L.	FooDB	KNAPSACK

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-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
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	0.64	ALOGPS
logP	-1.8	ChemAxon
logS	-3	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	9	ChemAxon
Polar Surface Area	267.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.04 m³·mol⁻¹	ChemAxon
Polarizability	64.29 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

FDB001585

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peonidin acetyl 3,5-diglucoside (NP0045649)

MOL for NP0045649 (Peonidin acetyl 3,5-diglucoside)

3D MOL for NP0045649 (Peonidin acetyl 3,5-diglucoside)

3D SDF for NP0045649 (Peonidin acetyl 3,5-diglucoside)

3D-SDF for NP0045649 (Peonidin acetyl 3,5-diglucoside)

PDB for NP0045649 (Peonidin acetyl 3,5-diglucoside)

3D PDB for NP0045649 (Peonidin acetyl 3,5-diglucoside)

SMILES for NP0045649 (Peonidin acetyl 3,5-diglucoside)

INCHI for NP0045649 (Peonidin acetyl 3,5-diglucoside)

Structure for NP0045649 (Peonidin acetyl 3,5-diglucoside)

3D Structure for NP0045649 (Peonidin acetyl 3,5-diglucoside)