NP-MRD: Showing NP-Card for Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside (NP0046759)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:29:05 UTC

Updated at

2022-03-17 20:29:05 UTC

NP-MRD ID

NP0046759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220412D          

 78 85  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127   -2.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7127   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9983   -3.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2838   -2.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -3.9024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8610   -3.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -2.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1465   -2.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5680   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -2.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9970   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -8.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -9.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -8.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -6.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -5.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900  -10.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -7.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -7.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -8.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -7.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -6.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -9.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -8.8525    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
  4 26  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 48  1  0  0  0  0
 12 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  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  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  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  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 33 41  1  1  0  0  0
 41 62  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 38  1  6  0  0  0
 45 49  1  1  0  0  0
 44 50  1  6  0  0  0
 43 51  1  1  0  0  0
 51 52  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 56 64  1  0  0  0  0
 57 65  1  0  0  0  0
 34 66  1  6  0  0  0
 75 52  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 70 77  1  0  0  0  0
 71 78  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv0541 02241220412D          

 78 85  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127   -2.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7127   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9983   -3.9026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2838   -3.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2838   -2.6651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9983   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -3.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -3.9024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8610   -3.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8610   -2.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1465   -2.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5680   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2825   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -2.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9970   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -8.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -9.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -8.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -6.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -6.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -5.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900  -10.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755   -3.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -7.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -7.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -8.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -7.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -6.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -5.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -9.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -8.8525    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
  4 26  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 48  1  0  0  0  0
 12 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  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  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  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  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 33 41  1  1  0  0  0
 41 62  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 38  1  6  0  0  0
 45 49  1  1  0  0  0
 44 50  1  6  0  0  0
 43 51  1  1  0  0  0
 51 52  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 56 64  1  0  0  0  0
 57 65  1  0  0  0  0
 34 66  1  6  0  0  0
 75 52  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 67 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 70 77  1  0  0  0  0
 71 78  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0046759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
QROHSXUMSFREKB-RPCOPJSUSA-O

> <FORMULA>
C51H53O27

> <MOLECULAR_WEIGHT>
1097.9503

> <EXACT_MASS>
1097.27742149

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
105.7223784315071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.8655999999999975

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.944133066291441

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.64580866348077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540783867535003

> <JCHEM_POLAR_SURFACE_AREA>
444.80000000000007

> <JCHEM_REFRACTIVITY>
267.8742

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-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     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -13.063  -4.205   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.397  -4.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.397  -6.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.063  -7.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.730  -6.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.730  -4.975   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.396  -7.285   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.063  -8.825   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.731  -7.285   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.731  -4.205   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.065  -4.975   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.060  -6.515   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.273  -7.284   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.607  -6.514   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.607  -4.974   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.273  -4.204   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.060  -4.975   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.394  -4.205   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.273  -2.664   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.941  -4.204   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.273  -8.824   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.395  -4.975   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.395  -6.515   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.061  -7.285   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.728  -6.515   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.728  -4.975   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.061  -4.205   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.394  -7.285   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.061  -8.825   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.729  -7.285   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.729  -8.825   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.275 -14.214   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.608 -14.984   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.608 -16.524   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.275 -17.294   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.941 -16.524   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.941 -14.984   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.275 -12.674   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.941 -11.904   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.941 -10.364   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.607  -9.594   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.275  -9.594   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.275 -18.834   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.607 -17.294   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.941  -7.284   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.729 -13.445   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.395 -14.215   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.395 -15.755   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.729 -16.525   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -9.062 -15.755   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.062 -14.215   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -7.729 -11.905   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.062 -11.135   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.062  -9.595   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -10.396  -8.825   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -7.729 -18.065   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -10.396 -16.525   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   48                                                  
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   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   26                                                  
CONECT   26    4   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   66                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37   46                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   33   62                                                       
CONECT   42   43   47                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   38                                                  
CONECT   47   42   46   48                                                  
CONECT   48    9   47                                                       
CONECT   49   45                                                            
CONECT   50   44                                                            
CONECT   51   43   52                                                       
CONECT   52   51   75                                                       
CONECT   53   54   58   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   53                                                       
CONECT   59   53   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   41   61                                                       
CONECT   63   61                                                            
CONECT   64   56                                                            
CONECT   65   57                                                            
CONECT   66   34                                                            
CONECT   67   68   72   73                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   77                                                  
CONECT   71   70   72   78                                                  
CONECT   72   71   67                                                       
CONECT   73   67   74                                                       
CONECT   74   73   75                                                       
CONECT   75   52   74   76                                                  
CONECT   76   75                                                            
CONECT   77   70                                                            
CONECT   78   71                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₅₃O₂₇

Average Mass

1097.9503 Da

Monoisotopic Mass

1097.27742 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-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

OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(54)28(57)11-20/h1-16,34-36,39-46,48-52,62-69H,17-19H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1

InChI Key

QROHSXUMSFREKB-RPCOPJSUSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Oxane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Organic oxygen compound
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	2.43	ALOGPS
logP	1.87	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	444.8 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	267.87 m³·mol⁻¹	ChemAxon
Polarizability	105.72 Å³	ChemAxon
Number of Rings	8	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

FDB005810

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

100930184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside (NP0046759)

MOL for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

3D MOL for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

3D SDF for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

3D-SDF for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

PDB for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

3D PDB for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

SMILES for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

INCHI for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

Structure for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)

3D Structure for NP0046759 (Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside)