Np mrd loader

Showing NP-Card for Cyanidin 3,5-diglucoside (NP0337867)

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Record Information
Version2.0
Created at2024-09-11 12:48:32 UTC
Updated at2024-09-11 12:48:32 UTC
NP-MRD IDNP0337867
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanidin 3,5-diglucoside
DescriptionCyanidin 3,5-diglucoside 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. Cyanidin 3,5-diglucoside was first documented in 2021 (PMID: 34573013). Based on a literature review a small amount of articles have been published on Cyanidin 3,5-diglucoside (PMID: 39124183) (PMID: 36461288).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337867 (Cyanidin 3,5-diglucoside)


  Mrv2104 05262315202D          

 43 47  0  0  0  0            999 V2000
   -4.2866   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5730   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.3598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8580   -0.3598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.5278    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4279    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8580   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    3.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.4223    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  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  6  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  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
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  6  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  6  0  0  0
 18 17  1  1  0  0  0
 35 43  1  6  0  0  0
M  CHG  1  25   1
M  END
Download

3D MOL for NP0337867 (Cyanidin 3,5-diglucoside)

Download
3D SDF for NP0337867 (Cyanidin 3,5-diglucoside)

  Mrv2104 05262315202D          

 43 47  0  0  0  0            999 V2000
   -4.2866   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5730   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.3598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8580   -0.3598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1443   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.5278    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4279    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8580   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5716   -1.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    3.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.4223    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  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  6  0  0  0
  4 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  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
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  6  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  6  0  0  0
 18 17  1  1  0  0  0
 35 43  1  6  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
NP0337867

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/s2

> <INCHI_KEY>
RDFLLVCQYHQOBU-NZXOOWBMNA-O

> <FORMULA>
C27H31O16

> <MOLECULAR_WEIGHT>
611.528

> <EXACT_MASS>
611.160661338

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30822336617542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
-2.2763

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9915186352882115

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395411034516

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
148.40190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337867 (Cyanidin 3,5-diglucoside)
Download
PDB for NP0337867 (Cyanidin 3,5-diglucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -8.002  -0.672   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.670   0.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -2.212   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.670  -2.982   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.003   0.099   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.668  -0.672   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   0.099   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334   1.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668   2.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.668   3.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   4.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001   3.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.001   2.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.333   1.638   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.665   2.408   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.000   1.638   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.000   0.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -0.672   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.667   0.099   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.668  -2.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.003  -2.982   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.003  -4.522   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.003   4.719   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.333   4.719   0.000  0.00  0.00           O+1
HETATM   26  C   UNK     0       2.665   3.948   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.000   4.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000   6.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   7.029   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   8.569   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.665  -0.672   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.665  -2.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.333  -2.982   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.333  -4.522   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.000  -2.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -2.212   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.667  -2.982   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335   3.948   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.667   4.719   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.667   6.259   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   7.029   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.982   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.000  -4.522   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14    9   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   19   31   17                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19                                                            
CONECT   21    7   22   42                                                  
CONECT   22    4   21   23                                                  
CONECT   23   22                                                            
CONECT   24   11                                                            
CONECT   25   13   26                                                       
CONECT   26   16   25   27                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   43                                                  
CONECT   36   19   35   37                                                  
CONECT   37   36                                                            
CONECT   38   27   39                                                       
CONECT   39   38   40                                                       
CONECT   40   29   39   41                                                  
CONECT   41   40                                                            
CONECT   42   21                                                            
CONECT   43   35                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

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3D PDB for NP0337867 (Cyanidin 3,5-diglucoside)
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SMILES for NP0337867 (Cyanidin 3,5-diglucoside)
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0337867 (Cyanidin 3,5-diglucoside)
InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H31O16
Average Mass611.5280 Da
Monoisotopic Mass611.16066 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Traditional Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/s2
InChI KeyRDFLLVCQYHQOBU-NZXOOWBMNA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-5-O-glycosides  
Alternative Parents
Substituents
  • Anthocyanidin-5-o-glycoside
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ChemAxon
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area272.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity148.4 m³·mol⁻¹ChemAxon
Polarizability58.31 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Artilha-Mesquita CAF, Stafussa AP, Santos PDSD, Santos OO, da Costa SC, Madrona GS: Extraction of Bioactive Compounds from the Fruits of Jambolan (Syzygium cumini (L.)) Using Alternative Solvents. Plants (Basel). 2024 Jul 26;13(15):2065. doi: 10.3390/plants13152065. [PubMed:39124183  ] 
  2. Santos de Morais J, Cabral L, Karoline Almeida da Costa W, Osmari Uhlmann L, Dos Santos Lima M, Fontes Noronha M, Alves Dos Santos S, Suely Madruga M, Souza Olegario L, Wagner R, Sant'Ana AS, Magnani M: Chemical and volatile composition, and microbial communities in edible purple flowers (Torenia fournieri F. Lind.) cultivated in different organic systems. Food Res Int. 2022 Dec;162(Pt A):111973. doi: 10.1016/j.foodres.2022.111973. Epub  2022 Sep 24. [PubMed:36461288  ] 
  3. Esposto S, Veneziani G, Taticchi A, Urbani S, Selvaggini R, Sordini B, Daidone L, Gironi G, Servili M: Chemical Composition, Antioxidant Activity, and Sensory Characterization of Commercial Pomegranate Juices. Antioxidants (Basel). 2021 Aug 29;10(9):1381. doi: 10.3390/antiox10091381. [PubMed:34573013  ]