NP-MRD: Showing NP-Card for Quercetin 3-(6''''-caffeylsophorotrioside) (NP0045627)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 19:33:00 UTC

Updated at

2022-03-17 19:33:00 UTC

NP-MRD ID

NP0045627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetin 3-(6''''-caffeylsophorotrioside)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212262D          

 67 73  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8546   -4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1401   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -2.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -4.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4912   -5.5686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6943   -5.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1109   -5.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -4.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -4.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -6.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -6.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9650   -2.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7515   -2.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546   -3.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3712   -2.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -5.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -5.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -3.9041    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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 21  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 28  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
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 54  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 41 66  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 39  1  1  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 47 52  1  6  0  0  0
 50 53  1  0  0  0  0
 49 54  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 57 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
M  END


  Mrv0541 02241212262D          

 67 73  0  0  0  0            999 V2000
   -3.7125   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8546   -4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1401   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1401   -3.0643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -2.6518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -4.7717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4912   -5.5686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6943   -5.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1109   -5.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3244   -4.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411   -3.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -4.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -6.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -6.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9650   -2.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7515   -2.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546   -3.0216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3712   -2.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5952   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718   -5.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -5.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -3.9041    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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 21  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 28  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
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 54  1  6  0  0  0
 23 29  1  1  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 34 41  1  6  0  0  0
 35 42  1  1  0  0  0
 36 43  1  6  0  0  0
 41 66  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 39  1  1  0  0  0
 45 50  1  6  0  0  0
 46 51  1  1  0  0  0
 47 52  1  6  0  0  0
 50 53  1  0  0  0  0
 49 54  1  6  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 57 62  1  0  0  0  0
 55 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
XXCKFJNPDRDYOK-CSMFWIJVSA-N

> <FORMULA>
C42H46O25

> <MOLECULAR_WEIGHT>
950.7996

> <EXACT_MASS>
950.232817022

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
89.98709731903149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.259746512666667

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.381913834561429

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433231695963501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858404156274895

> <JCHEM_POLAR_SURFACE_AREA>
411.4300000000001

> <JCHEM_REFRACTIVITY>
217.63160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.930  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.264  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.264  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596  -1.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.263  -0.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.263  -3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929  -2.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.929  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   1.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.595   1.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.262  -1.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.072  -0.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.072   1.210   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.930  -4.950   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.263  -4.950   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.262   3.520   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.406   1.980   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.597  -0.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.929  -5.720   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.929  -7.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.595  -8.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.262  -7.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.262  -5.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.595  -4.950   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.595  -3.410   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.263  -8.030   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.595  -9.570   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.072  -8.030   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.263  -9.570   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.826  -7.818   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.915  -8.907   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.517 -10.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.029 -10.793   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.940  -9.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.339  -8.217   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.250  -7.128   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.453 -10.103   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.403  -8.509   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.606 -11.484   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.631 -12.281   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.958  -3.064   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.446  -2.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.535  -3.754   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.136  -5.242   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.649  -5.640   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.560  -4.551   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.844  -1.178   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.022  -3.356   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.225  -6.331   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.332  -0.779   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.072  -4.950   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.493 -11.908   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.827 -11.138   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.160 -11.908   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.160 -13.448   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.827 -14.218   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.493 -13.448   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.494 -14.218   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.494 -11.138   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.159 -11.138   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.159  -9.598   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.826  -8.828   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.492  -9.598   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.826  -7.288   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
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   20                                                  
CONECT   17    4                                                            
CONECT   18    8                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   54                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   23   32                                                       
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   29                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   48                                                       
CONECT   40   37                                                            
CONECT   41   34   66                                                       
CONECT   42   35                                                            
CONECT   43   36                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   39                                                  
CONECT   49   44   48   54                                                  
CONECT   50   45   53                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   50                                                            
CONECT   54   26   49                                                       
CONECT   55   56   60   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   55   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   41   65                                                       
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₂₅

Average Mass

950.7996 Da

Monoisotopic Mass

950.23282 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

167638-64-4

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1

InChI Key

XXCKFJNPDRDYOK-CSMFWIJVSA-N

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
Pisum sativum	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Cinnamic acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Methoxyphenol
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Catechol
Styrene
Alkyl aryl ether
Fatty acid ester
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
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	0.89	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	411.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	217.63 m³·mol⁻¹	ChemAxon
Polarizability	89.99 Å³	ChemAxon
Number of Rings	7	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

FDB001554

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

101929534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetin 3-(6''''-caffeylsophorotrioside) (NP0045627)

MOL for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D MOL for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D SDF for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D-SDF for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

PDB for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D PDB for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

SMILES for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

INCHI for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

Structure for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))

3D Structure for NP0045627 (Quercetin 3-(6''''-caffeylsophorotrioside))