NP-MRD: Showing NP-Card for perifosaccharide A (NP0038391)

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Record Information

Version

2.0

Created at

2021-06-20 21:05:42 UTC

Updated at

2021-06-30 00:11:09 UTC

NP-MRD ID

NP0038391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perifosaccharide A

Provided By

JEOL Database JEOL Logo

Description

perifosaccharide A is found in Periploca forrestii. perifosaccharide A was first documented in 2009 (Guo, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123053D          

105109  0  0  0  0            999 V2000
    4.8988   -1.2619    3.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.1707    2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    0.5941    2.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8561    2.0512    2.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4210    2.7898    0.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9982    2.7978    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    3.7030   -0.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4872    3.2848   -1.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7416    3.7133   -2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8713   -2.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0464    3.5434   -1.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9762    4.0148   -2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.3293   -2.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8470    3.6503    0.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9476    2.1626   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    0.7257   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921    0.1894   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123053D          

105109  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O16/c1-14-29(37)21(38-6)12-27(42-14)49-33-18(5)45-28(13-23(33)40-8)47-31-16(3)43-25(9-19(31)34)46-30-15(2)44-26(10-20(30)35)48-32-17(4)41-24(36)11-22(32)39-7/h14-23,25-35,37H,9-13H2,1-8H3/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+,29-,30-,31-,32-,33-/m1/s1

> <INCHI_KEY>
YSVMKQYOKBQTQB-PKXUZNRBSA-N

> <FORMULA>
C33H56O16

> <MOLECULAR_WEIGHT>
708.795

> <EXACT_MASS>
708.356835723

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.92061580200117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.6530242883333321

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.744518235373206

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.078183937898295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259345566777199

> <JCHEM_POLAR_SURFACE_AREA>
188.51999999999995

> <JCHEM_REFRACTIVITY>
163.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0
 17 18  1  0
 14 15  1  0
 30 31  1  0
 11 12  1  0
 33 34  1  0
  5  6  1  0
  3  2  1  0
 36 37  1  0
 47 48  1  0
 40 39  1  0
 19 69  1  6
 26 76  1  6
 25 74  1  0
 25 75  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 20 70  1  1
 15 65  1  0
 17 68  1  6
 13 63  1  1
 14 64  1  1
 16 66  1  0
 16 67  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 30 80  1  6
 11 62  1  1
  7 57  1  6
  8 58  1  1
  9 59  1  0
 10 60  1  0
 10 61  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 33 84  1  1
  5 56  1  1
 38 92  1  6
  3 53  1  1
  4 54  1  0
  4 55  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 36 88  1  1
 40 93  1  6
 45100  1  1
 46101  1  0
 42 96  1  6
 41 94  1  0
 41 95  1  0
 48103  1  0
 48104  1  0
 48105  1  0
 47102  1  6
 44 97  1  0
 44 98  1  0
 44 99  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.899  -1.262   3.524  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.388  -0.171   2.755  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.345   0.594   2.125  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.856   2.051   2.110  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.421   2.790   0.850  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.998   2.798   0.842  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.335   3.703  -0.055  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.487   3.285  -1.536  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.742   3.713  -2.071  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.400   3.871  -2.426  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.046   3.543  -1.831  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.976   4.015  -2.701  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.223   3.329  -2.524  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.929   3.683  -1.195  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.688   5.043  -0.821  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.443   3.495  -1.280  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.815   2.445  -2.317  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.282   1.185  -1.894  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.813   0.068  -2.637  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.066  -1.060  -1.628  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.819  -2.261  -2.189  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.836  -1.494  -1.010  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.694  -1.560  -1.724  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.624  -1.821  -1.176  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.810  -1.423  -3.213  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.789  -0.359  -3.700  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.465  -0.916  -4.842  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.887   0.077  -5.774  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.354   2.774  -3.628  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.194   3.627  -3.680  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.550   3.428  -5.048  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.050   4.212  -0.579  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.847   3.650   0.380  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.631   4.396   1.695  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.948   2.163  -0.326  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.087   0.726  -0.252  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.992   0.189  -1.677  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.036   0.109   0.684  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.968  -1.315   0.567  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.616  -1.769   0.478  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.607  -3.277   0.319  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.173  -3.784   0.168  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.264  -5.219   0.145  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.039  -5.881  -0.139  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.273  -3.241   1.303  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.113  -3.460   1.002  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.506  -1.734   1.535  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.185  -1.252   2.807  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.894  -1.419   1.655  0.00  0.00           O+0
HETATM   50  H   UNK     0       4.380  -1.994   2.903  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.755  -1.758   3.990  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.236  -0.904   4.318  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.433   0.539   2.732  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.473   2.562   3.003  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.952   2.069   2.180  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.789   3.821   0.879  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.738   4.714   0.088  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.459   2.191  -1.614  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.433   3.172  -1.633  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.487   3.482  -3.447  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.531   4.958  -2.513  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.052   2.457  -1.696  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.030   2.248  -2.542  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.521   3.056  -0.392  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.712   5.148  -0.822  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.923   4.448  -1.539  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.821   3.211  -0.291  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.908   2.374  -2.356  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.775   0.339  -3.089  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.662  -0.646  -0.806  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.244  -2.799  -2.947  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.020  -2.982  -1.390  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.774  -1.956  -2.627  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.814  -1.174  -3.601  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.050  -2.414  -3.618  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.195   0.501  -4.027  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.587   0.779  -5.314  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.395  -0.428  -6.601  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.022   0.613  -6.176  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.535   4.668  -3.628  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.289   3.578  -5.843  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.172   2.406  -5.159  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.722   4.125  -5.210  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.551   2.606   0.552  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.245   3.982   2.501  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.868   5.459   1.583  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.421   4.339   1.996  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.098   0.505   0.113  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.198  -0.884  -1.718  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.707   0.704  -2.327  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.998   0.370  -2.098  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.067   0.528   0.384  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.154  -1.302  -0.403  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.216  -3.583  -0.540  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.077  -3.751   1.191  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.780  -3.459  -0.804  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.603  -5.893   0.745  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.269  -6.919  -0.397  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.475  -5.420  -0.989  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.495  -3.803   2.219  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.337  -2.909   0.221  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.091  -1.152   0.702  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.266  -1.415   2.765  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.215  -1.767   3.687  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.000  -0.183   2.958  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    4   38    2   53                                             
CONECT    4    5    3   54   55                                             
CONECT    5    4   35    6   56                                             
CONECT    6    7    5                                                       
CONECT    7    8   33    6   57                                             
CONECT    8    7    9   10   58                                             
CONECT    9    8   59                                                       
CONECT   10   11    8   60   61                                             
CONECT   11   32   10   12   62                                             
CONECT   12   13   11                                                       
CONECT   13   14   30   12   63                                             
CONECT   14   16   13   15   64                                             
CONECT   15   14   65                                                       
CONECT   16   17   14   66   67                                             
CONECT   17   16   29   18   68                                             
CONECT   18   19   17                                                       
CONECT   19   26   20   18   69                                             
CONECT   20   19   22   21   70                                             
CONECT   21   20   71   72   73                                             
CONECT   22   20   23                                                       
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26   74   75                                             
CONECT   26   27   25   19   76                                             
CONECT   27   26   28                                                       
CONECT   28   27   77   78   79                                             
CONECT   29   30   17                                                       
CONECT   30   13   29   31   80                                             
CONECT   31   30   81   82   83                                             
CONECT   32   33   11                                                       
CONECT   33    7   32   34   84                                             
CONECT   34   33   85   86   87                                             
CONECT   35   36    5                                                       
CONECT   36   38   35   37   88                                             
CONECT   37   36   89   90   91                                             
CONECT   38    3   36   39   92                                             
CONECT   39   38   40                                                       
CONECT   40   41   49   39   93                                             
CONECT   41   40   42   94   95                                             
CONECT   42   41   45   43   96                                             
CONECT   43   42   44                                                       
CONECT   44   43   97   98   99                                             
CONECT   45   42   47   46  100                                             
CONECT   46   45  101                                                       
CONECT   47   45   49   48  102                                             
CONECT   48   47  103  104  105                                             
CONECT   49   47   40                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  218    0
END

RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
    4.8988   -1.2619    3.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.1707    2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    0.5941    2.1248 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8561    2.0512    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    2.7898    0.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9982    2.7978    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    3.7030   -0.0549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4872    3.2848   -1.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7416    3.7133   -2.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8713   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    3.5434   -1.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9762    4.0148   -2.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.3293   -2.5237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9285    3.6826   -1.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6885    5.0433   -0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    3.4954   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    2.4452   -2.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2821    1.1849   -1.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    0.0680   -2.6370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0657   -1.0604   -1.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8189   -2.2606   -2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8359   -1.4937   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.5599   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.8206   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100   -1.4232   -3.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.3587   -3.6999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4655   -0.9156   -4.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870    0.0767   -5.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    2.7739   -3.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    3.6265   -3.6795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5502    3.4279   -5.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    4.2123   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    3.6503    0.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6309    4.3955    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    2.1626   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    0.7257   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921    0.1894   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    0.1089    0.6835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9684   -1.3152    0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -1.7688    0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6065   -3.2767    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -3.7841    0.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₁₆

Average Mass

708.7950 Da

Monoisotopic Mass

708.35684 Da

IUPAC Name

(4R,5R,6R)-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C(=O)O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C33H56O16/c1-14-29(37)21(38-6)12-27(42-14)49-33-18(5)45-28(13-23(33)40-8)47-31-16(3)43-25(9-19(31)34)46-30-15(2)44-26(10-20(30)35)48-32-17(4)41-24(36)11-22(32)39-7/h14-23,25-35,37H,9-13H2,1-8H3/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+,29-,30-,31-,32-,33-/m1/s1

InChI Key

YSVMKQYOKBQTQB-PKXUZNRBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Periploca forrestii	JEOL database	Guo, Z., et al, Magn. Reson. Chem. 47, 613 (2009)

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	0.26	ALOGPS
logP	1.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	188.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.59 m³·mol⁻¹	ChemAxon
Polarizability	72.92 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

Guo, Z., et al. (2009). Guo, Z., et al, Magn. Reson. Chem. 47, 613 (2009). Mag. Reson. Chem..

Showing NP-Card for perifosaccharide A (NP0038391)

MOL for NP0038391 (perifosaccharide A)

3D MOL for NP0038391 (perifosaccharide A)

3D SDF for NP0038391 (perifosaccharide A)

3D-SDF for NP0038391 (perifosaccharide A)

PDB for NP0038391 (perifosaccharide A)

3D PDB for NP0038391 (perifosaccharide A)

SMILES for NP0038391 (perifosaccharide A)

INCHI for NP0038391 (perifosaccharide A)

Structure for NP0038391 (perifosaccharide A)

3D Structure for NP0038391 (perifosaccharide A)