NP-MRD: Showing NP-Card for Phaseoloside A (NP0049400)

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Record Information

Version

2.0

Created at

2022-03-17 21:11:56 UTC

Updated at

2022-03-17 21:11:56 UTC

NP-MRD ID

NP0049400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaseoloside A

Description

Phaseoloside A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Phaseoloside A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Phaseoloside D
  Mrv1572001071617162D          

 96106  0  0  1  0            999 V2000
   13.9145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 40 57  1  0  0  0  0
 45 57  1  0  0  0  0
 57 58  1  6  0  0  0
 37 59  1  0  0  0  0
 32 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  1  0  0  0
 61 62  1  0  0  0  0
 30 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 27 65  1  0  0  0  0
 65 66  1  6  0  0  0
 64 67  1  1  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 16 70  1  0  0  0  0
 70 71  1  0  0  0  0
 11 71  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  1  0  0  0  0
  9 74  1  0  0  0  0
 74 75  1  1  0  0  0
 76 75  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  6  0  0  0
 79 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  6  0  0  0
 81 83  1  0  0  0  0
 83 84  1  6  0  0  0
 83 85  1  0  0  0  0
 76 85  1  0  0  0  0
 85 86  1  1  0  0  0
 74 87  1  0  0  0  0
 87 88  1  6  0  0  0
 87 89  1  0  0  0  0
  7 89  1  0  0  0  0
 89 90  1  1  0  0  0
  4 91  1  0  0  0  0
 91 92  1  6  0  0  0
 91 93  1  0  0  0  0
 93 94  1  6  0  0  0
 93 95  1  0  0  0  0
  2 95  1  0  0  0  0
 95 96  1  1  0  0  0
M  END

Phaseoloside D
  Mrv1572001071617162D          

 96106  0  0  1  0            999 V2000
   13.9145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2145   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
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 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
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 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
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 35 42  1  0  0  0  0
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 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
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 56 57  1  0  0  0  0
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 45 57  1  0  0  0  0
 57 58  1  6  0  0  0
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 32 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  1  0  0  0
 61 62  1  0  0  0  0
 30 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 27 65  1  0  0  0  0
 65 66  1  6  0  0  0
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 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
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  9 74  1  0  0  0  0
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 87 88  1  6  0  0  0
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  7 89  1  0  0  0  0
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  4 91  1  0  0  0  0
 91 92  1  6  0  0  0
 91 93  1  0  0  0  0
 93 94  1  6  0  0  0
 93 95  1  0  0  0  0
  2 95  1  0  0  0  0
 95 96  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0049400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1

> <INCHI_KEY>
CVMFAOXHGIFMQV-BVXNWBLKSA-N

> <FORMULA>
C65H104O31

> <MOLECULAR_WEIGHT>
1381.516

> <EXACT_MASS>
1380.656156569

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
200

> <JCHEM_AVERAGE_POLARIZABILITY>
143.66580909074526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-2.8670464063333325

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.724295791359614

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3483467634822572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685519230448108

> <JCHEM_POLAR_SURFACE_AREA>
491.9700000000002

> <JCHEM_REFRACTIVITY>
321.63959999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phaseoloside D

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phaseoloside D                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      25.974   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.204   7.438   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      25.974   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.514   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.284   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      27.514   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      28.284  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.514  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.974  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.204  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.894  -1.897   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      23.664  -3.231   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      25.204  -3.231   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      25.974  -4.565   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      27.514  -4.565   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      29.824  -0.564   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      30.594  -1.897   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      32.134  -1.897   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      32.904  -0.564   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      34.444  -0.564   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      35.214   0.770   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      36.754   0.770   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      35.214  -1.897   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      36.754  -1.897   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      34.444  -3.231   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      35.214  -4.565   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      32.904  -3.231   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      32.134  -4.565   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      30.594   0.770   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      32.134   0.770   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      29.824   2.104   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      30.594   3.437   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      23.664   4.771   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      22.894   3.437   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      22.894   6.105   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      21.354   6.105   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      23.664   7.438   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      22.894   8.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   95                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   91                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   89                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   74                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   71                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   70                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   65                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   63                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   59                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   38   59                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   57                                             
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   46   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   40   45   58                                             
CONECT   58   57                                                            
CONECT   59   37   32   60   61                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   30   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   27   66                                                  
CONECT   66   65                                                            
CONECT   67   64   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   16   71                                                       
CONECT   71   70   11   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74    9   75   87                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   85                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   78   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   76   86                                                  
CONECT   86   85                                                            
CONECT   87   74   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87    7   90                                                  
CONECT   90   89                                                            
CONECT   91    4   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93    2   96                                                  
CONECT   96   95                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₅H₁₀₄O₃₁

Average Mass

1381.5160 Da

Monoisotopic Mass

1380.65616 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

phaseoloside D

CAS Registry Number

30937-16-7

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1

InChI Key

CVMFAOXHGIFMQV-BVXNWBLKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phaseolus vulgaris	FooDB	PHYTOHUB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Acetal
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

diterpene glycoside (CHEBI:8046 )
Triterpenoids (C30) (C08967 )

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	0.39	ALOGPS
logP	-2.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	491.97 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	321.64 m³·mol⁻¹	ChemAxon
Polarizability	143.67 Å³	ChemAxon
Number of Rings	11	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

FDB018989

KNApSAcK ID

C00003541

Chemspider ID

Not Available

KEGG Compound ID

C08967

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441938

PDB ID

Not Available

ChEBI ID

8046

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phaseoloside A (NP0049400)

MOL for NP0049400 (Phaseoloside A)

3D MOL for NP0049400 (Phaseoloside A)

3D SDF for NP0049400 (Phaseoloside A)

3D-SDF for NP0049400 (Phaseoloside A)

PDB for NP0049400 (Phaseoloside A)

3D PDB for NP0049400 (Phaseoloside A)

SMILES for NP0049400 (Phaseoloside A)

INCHI for NP0049400 (Phaseoloside A)

Structure for NP0049400 (Phaseoloside A)

3D Structure for NP0049400 (Phaseoloside A)