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Showing NP-Card for Cyanidin 3-diglucoside 5-glucoside (NP0339449)

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Record Information
Version2.0
Created at2024-09-11 21:54:52 UTC
Updated at2024-09-11 21:54:52 UTC
NP-MRD IDNP0339449
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanidin 3-diglucoside 5-glucoside
DescriptionCyanidin 3-diglucoside 5-glucoside 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. Based on a literature review very few articles have been published on Cyanidin 3-diglucoside 5-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)


  Mrv2104 05272300272D          

 54 59  0  0  0  0            999 V2000
   -1.6500    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.5027    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7934   -2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -3.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -2.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2210   -5.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4934   -4.6848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -4.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -5.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.7473    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
  6  5  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
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 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 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
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 24 30  1  6  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 35 36  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 36 40  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  1  0  0  0
 46 47  1  0  0  0  0
 46 52  1  6  0  0  0
 47 48  1  0  0  0  0
 47 51  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 53 54  1  0  0  0  0
M  CHG  1   7   1
M  END
Download

3D MOL for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)

Download
3D SDF for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)

  Mrv2104 05272300272D          

 54 59  0  0  0  0            999 V2000
   -1.6500    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.5027    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7934   -2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -3.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -2.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2210   -5.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4934   -4.6848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -4.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -5.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.7473    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
  6  5  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 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 18  1  1  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 31  1  1  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 35 36  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 36 40  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  1  0  0  0
 46 47  1  0  0  0  0
 46 52  1  6  0  0  0
 47 48  1  0  0  0  0
 47 51  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 53 54  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0339449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-15(49-30(17)10-1-2-13(37)14(38)3-10)4-11(36)5-16(12)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-35,39-47H,7-9H2,(H2-,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/s2

> <INCHI_KEY>
KVPLVCKTEICQDV-RPJHAQMONA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.669

> <EXACT_MASS>
773.21348476

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08077672213794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.393000000000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.991505016402562

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6481931532254634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946886908562

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
180.81520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)
Download
PDB for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.080   2.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.414   2.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414   0.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -0.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746   0.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746   2.035   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.413   2.805   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -0.413  -0.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921   0.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.921   2.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.255   2.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.588   5.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.255   4.345   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.588   2.035   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.922   2.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.922   4.345   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.747   2.805   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.080  -1.815   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.255  -0.275   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.256   5.115   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.256   2.035   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.747  -1.815   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.081  -2.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.081  -4.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.747  -4.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.414  -4.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.414  -2.585   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.080  -4.895   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.747  -6.435   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.415  -4.895   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.415  -1.815   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.748  -2.585   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.921  -2.585   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.921  -4.125   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.255  -4.895   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.588  -4.125   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.588  -2.585   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.255  -1.815   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.922  -1.815   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.922  -4.895   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.255  -6.435   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.413  -4.895   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.413  -6.435   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.746  -8.745   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.746 -10.285   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.413 -11.055   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.921 -10.285   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.921  -8.745   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.413  -7.975   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.255  -7.975   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.255 -11.055   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.413 -12.595   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.080 -11.055   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.080 -12.595   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   19                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   12   15   20                                                  
CONECT   17    2                                                            
CONECT   18    4   27                                                       
CONECT   19    9   38                                                       
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   22   26                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   19   33   37                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   49                                                       
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   43   44   48                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

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3D PDB for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)
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SMILES for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0339449 (Cyanidin 3-diglucoside 5-glucoside)
InChI=1/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-15(49-30(17)10-1-2-13(37)14(38)3-10)4-11(36)5-16(12)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-35,39-47H,7-9H2,(H2-,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H41O21
Average Mass773.6690 Da
Monoisotopic Mass773.21348 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Traditional Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-15(49-30(17)10-1-2-13(37)14(38)3-10)4-11(36)5-16(12)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-35,39-47H,7-9H2,(H2-,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/s2
InChI KeyKVPLVCKTEICQDV-RPJHAQMONA-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
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • 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-4.4ChemAxon
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area351.74 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity180.82 m³·mol⁻¹ChemAxon
Polarizability73.08 ųChemAxon
Number of Rings6ChemAxon
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