NP-MRD: Showing NP-Card for Malvidin 3-glucoside-5-(6''-malonylglucoside) (NP0054621)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:55:02 UTC

Updated at

2022-04-28 00:55:03 UTC

NP-MRD ID

NP0054621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malvidin 3-glucoside-5-(6''-malonylglucoside)

Description

Malvidin 3-glucoside-5-(6''-malonylglucoside) is found in Babiana stricta.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202552D          

 52 56  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 15 20  1  1  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 38 49  1  1  0  0  0
 37 50  1  1  0  0  0
 36 51  1  6  0  0  0
  1 52  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -6.4977    1.7452    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1170    0.6121   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -0.4844   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.6002   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.6998   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.8923   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065   -3.0397   -1.0990 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.0712   -3.3787   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -4.6191   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -4.9447   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -6.1971   -1.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -4.1158   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -2.8443   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -2.0171    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.1638    0.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6863   -0.5861   -0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    0.5733   -0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1999    1.0182   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    2.0059   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    2.0268   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8815    0.9559   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837    3.2357   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992    3.3673   -2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7137    4.2591   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620    2.4466   -3.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    0.4428    1.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8236    1.2453    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -1.0364    1.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9619   -1.4109    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -1.7651    1.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3839   -1.4780    2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -2.5390   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -1.3029   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -0.9986   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2092    0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    1.2277    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0758    1.6099    2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    2.7156    2.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9037    3.0969    3.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    3.3759    4.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    3.9418    1.5737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3249    4.9354    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    3.5338    0.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4907    3.3088   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    2.3753    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0170    2.8501    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -2.7596   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691   -2.7261   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0659   -3.8163   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109   -4.9551   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -1.5848   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4174   -1.4844   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    1.4951    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    2.4138   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757    2.3898    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846    0.2328   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -5.2580   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -6.9355   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -4.3219   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -0.3067    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.3234   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    1.2794   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    0.1059   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040    3.1279    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    4.1427   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    1.5468   -3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.5589    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    0.6972    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.1463    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -2.3860    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -2.8469    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -1.3887    3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.6740    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    0.7637    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    2.5325    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    3.9962    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    2.2160    4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    3.2510    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    4.3258    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    5.4811    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    4.3984   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    3.5983   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    1.9986   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    3.5446   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -3.6335   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -4.8348   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -5.7809   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -5.2999   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8964   -2.2811   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 51 52  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 13 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 51  3  1  0
 34  6  1  0
 45 36  1  0
 32  8  1  0
 30 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
 47 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
 52 89  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  1
 17 61  1  1
 18 62  1  0
 18 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
 26 67  1  1
 27 68  1  0
 28 69  1  1
 29 70  1  0
 30 71  1  6
 31 72  1  0
 33 73  1  0
 36 74  1  1
 38 75  1  6
 39 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  1
 42 80  1  0
 43 81  1  6
 44 82  1  0
 45 83  1  6
 46 84  1  0
M  CHG  1   7   1
M  END


  Mrv1652304282202552D          

 52 56  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 15 20  1  1  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 38 49  1  1  0  0  0
 37 50  1  1  0  0  0
 36 51  1  6  0  0  0
  1 52  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054621

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-28(43)26(41)24(39)19(9-33)51-32)7-13-14(48-30)5-12(34)6-15(13)49-31-29(44)27(42)25(40)20(52-31)10-47-22(37)8-21(35)36/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1/t19-,20+,24-,25-,26-,27-,28+,29+,31+,32+/m0/s1

> <INCHI_KEY>
PAUOQZCNNISOPO-KYIYETRQSA-O

> <FORMULA>
C32H37O20

> <MOLECULAR_WEIGHT>
741.627

> <EXACT_MASS>
741.187270012

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67942695709628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-2.208800000000001

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.642296265847359

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3240604846573847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030300991723

> <JCHEM_POLAR_SURFACE_AREA>
314.19

> <JCHEM_REFRACTIVITY>
174.8430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   52                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    8   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25   33                                                       
CONECT   33   32                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   51                                                  
CONECT   37   36   38   50                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   38                                                            
CONECT   50   37                                                            
CONECT   51   36                                                            
CONECT   52    1                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₇O₂₀

Average Mass

741.6270 Da

Monoisotopic Mass

741.18727 Da

IUPAC Name

5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-28(43)26(41)24(39)19(9-33)51-32)7-13-14(48-30)5-12(34)6-15(13)49-31-29(44)27(42)25(40)20(52-31)10-47-22(37)8-21(35)36/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1/t19-,20+,24-,25-,26-,27-,28+,29+,31+,32+/m0/s1

InChI Key

PAUOQZCNNISOPO-KYIYETRQSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Babiana stricta	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.64	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	314.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.84 m³·mol⁻¹	ChemAxon
Polarizability	69.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Malvidin 3-glucoside-5-(6''-malonylglucoside) (NP0054621)

MOL for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

3D MOL for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

3D SDF for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

3D-SDF for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

PDB for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

3D PDB for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

SMILES for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

INCHI for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

Structure for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))

3D Structure for NP0054621 (Malvidin 3-glucoside-5-(6''-malonylglucoside))