NP-MRD: Showing NP-Card for pratialin B (NP0030663)

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Record Information

Version

2.0

Created at

2021-06-19 21:57:32 UTC

Updated at

2021-06-29 23:58:47 UTC

NP-MRD ID

NP0030663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pratialin B

Provided By

JEOL Database JEOL Logo

Description

pratialin B is found in Pratia nummularia. pratialin B was first documented in 2003 (Ishimaru, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123573D          

 98100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123573D          

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 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 67  1  0  0  0  0
  9 57  1  0  0  0  0
  3 55  1  0  0  0  0
  2 54  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 18 68  1  6  0  0  0
 44 92  1  0  0  0  0
 23 72  1  1  0  0  0
 39 87  1  6  0  0  0
 40 88  1  0  0  0  0
 41 89  1  1  0  0  0
 42 90  1  0  0  0  0
 43 91  1  6  0  0  0
 25 73  1  1  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 45 93  1  6  0  0  0
 46 94  1  0  0  0  0
 47 95  1  1  0  0  0
 48 96  1  0  0  0  0
 49 97  1  6  0  0  0
 50 98  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 20 69  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0030663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])C#CC#C\C([H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O18/c1-2-3-4-5-7-10-16(35)17(11-8-6-9-12-33)47-32-29(44)26(41)23(38)20(50-32)15-46-31-28(43)25(40)22(37)19(49-31)14-45-30-27(42)24(39)21(36)18(13-34)48-30/h2-3,8,11,16-44H,6,9,12-15H2,1H3/b3-2+,11-8+/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
FBLZLVLZLQKTQA-DFUFVDIRSA-N

> <FORMULA>
C32H48O18

> <MOLECULAR_WEIGHT>
720.718

> <EXACT_MASS>
720.284064706

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.50406723187554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-3.7657355390000005

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08913192287754

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674320214349255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486684650801875

> <JCHEM_POLAR_SURFACE_AREA>
298.14

> <JCHEM_REFRACTIVITY>
169.06380000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    4.5835   -4.4068   -5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -3.5993   -4.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -4.0849   -3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -3.2639   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -2.5490   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -1.5854   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.7925   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.2086    0.4474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3447    1.0289    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.0996   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0714    1.7214   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.3812   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    2.0331   -4.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.0917   -4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.9104   -4.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8217   -1.5623    1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9863   -2.0125   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    0.2407   -1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1254    1.0653   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5509   -3.9605   -6.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3543    0.4435    4.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.0048    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6105    2.2118    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    2.6043    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  1  0
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 37 85  1  6
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 31 78  1  0
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 32 80  1  0
  8 56  1  1
 10 58  1  1
 11 59  1  0
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 15 66  1  0
 16 67  1  0
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  3 55  1  0
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 18 68  1  6
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 25 73  1  1
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 49 97  1  6
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 21 70  1  0
 21 71  1  0
 20 69  1  1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.583  -4.407  -5.275  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.756  -3.599  -4.330  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.707  -4.085  -3.651  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.961  -3.264  -2.765  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.342  -2.549  -2.026  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.579  -1.585  -1.103  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.014  -0.793  -0.401  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.654   0.209   0.447  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.345   1.029   1.063  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.677   1.100  -0.318  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.071   1.721  -1.567  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.324   1.381  -2.843  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.673   2.033  -4.030  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.284   1.092  -4.761  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.613   0.910  -4.037  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.417  -0.016  -4.761  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.845   0.318  -0.629  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.037   1.110  -0.719  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.418   1.630   0.556  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.997   0.709   1.488  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.239   0.773   2.822  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.041   0.012   2.702  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.484  -0.411   3.943  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.069  -0.310   3.795  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.317  -0.783   4.920  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.172  -0.607   4.574  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.509  -1.435   3.451  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.785  -1.103   2.892  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.674   0.115   2.163  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.909   0.502   1.531  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.687   1.853   0.830  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.686   1.769  -0.183  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.401  -0.574   0.550  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.705  -0.247   0.056  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.484  -1.930   1.255  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.807  -2.947   0.293  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.172  -2.260   1.956  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.329  -3.491   2.681  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.654  -2.244   5.244  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.003  -2.658   6.449  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.165  -2.405   5.414  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.466  -3.795   5.617  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.902  -1.876   4.187  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.313  -2.030   4.413  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.114  -0.731   0.967  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.822  -1.562   1.901  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.845  -0.678  -0.372  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.986  -2.013  -0.890  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.136   0.241  -1.382  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.125   1.065  -2.021  0.00  0.00           O+0
HETATM   51  H   UNK     0       4.234  -5.441  -5.352  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.625  -4.423  -4.939  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.551  -3.961  -6.274  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.053  -2.559  -4.204  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.403  -5.121  -3.761  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.180  -0.332   1.235  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.750   0.468   1.758  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.957   1.922   0.353  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.338   2.501  -1.364  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.029   0.582  -3.060  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.470   2.335  -4.720  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.149   2.953  -3.741  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.489   1.495  -5.762  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.186   0.114  -4.931  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.156   1.859  -3.985  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.484   0.537  -3.018  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.027  -0.896  -4.618  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.849   1.974  -1.367  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.003   1.096   1.693  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.871   0.376   3.623  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.967   1.806   3.067  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.809   0.251   4.755  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.537  -0.142   5.783  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.807  -0.883   5.423  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.354   0.444   4.318  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.516  -1.005   3.706  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.663   0.664   2.314  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.611   2.212   0.366  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.354   2.604   1.554  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.846   1.543   0.273  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.730  -0.653  -0.314  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.959  -1.007  -0.505  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.313  -1.934   1.974  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.656  -3.795   0.756  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.385  -2.439   1.214  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.501  -3.599   3.190  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.315  -2.915   4.446  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.408  -3.522   6.672  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.506  -1.894   6.323  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.441  -3.855   5.538  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.658  -2.496   3.315  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.761  -1.872   3.553  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.138  -1.208   0.827  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.246  -2.262   1.361  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.874  -0.337  -0.203  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.096  -2.342  -1.117  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.679  -0.354  -2.183  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.756   0.465  -2.459  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54                                                  
CONECT    3    4    2   55                                                  
CONECT    4    3    5                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8    7   10    9   56                                             
CONECT    9    8   57                                                       
CONECT   10    8   11   17   58                                             
CONECT   11   10   12   59                                                  
CONECT   12   11   13   60                                                  
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   63   64                                             
CONECT   15   14   16   65   66                                             
CONECT   16   15   67                                                       
CONECT   17   10   18                                                       
CONECT   18   49   19   17   68                                             
CONECT   19   20   18                                                       
CONECT   20   45   19   21   69                                             
CONECT   21   22   20   70   71                                             
CONECT   22   23   21                                                       
CONECT   23   43   24   22   72                                             
CONECT   24   25   23                                                       
CONECT   25   39   24   26   73                                             
CONECT   26   27   25   74   75                                             
CONECT   27   28   26                                                       
CONECT   28   29   37   27   76                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   77                                             
CONECT   31   32   30   78   79                                             
CONECT   32   31   80                                                       
CONECT   33   35   30   34   81                                             
CONECT   34   33   82                                                       
CONECT   35   33   36   37   83                                             
CONECT   36   35   84                                                       
CONECT   37   38   28   35   85                                             
CONECT   38   37   86                                                       
CONECT   39   41   25   40   87                                             
CONECT   40   39   88                                                       
CONECT   41   43   39   42   89                                             
CONECT   42   41   90                                                       
CONECT   43   23   41   44   91                                             
CONECT   44   43   92                                                       
CONECT   45   47   20   46   93                                             
CONECT   46   45   94                                                       
CONECT   47   49   45   48   95                                             
CONECT   48   47   96                                                       
CONECT   49   18   47   50   97                                             
CONECT   50   49   98                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
    4.5835   -4.4068   -5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -3.5993   -4.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -4.0849   -3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -3.2639   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -2.5490   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -1.5854   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.7925   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    0.2086    0.4474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3447    1.0289    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.0996   -0.3182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0714    1.7214   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.3812   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    2.0331   -4.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.0917   -4.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.9104   -4.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -0.0158   -4.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    0.3179   -0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    1.1099   -0.7192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4179    1.6298    0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.7088    1.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2386    0.7730    2.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    0.0118    2.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.4109    3.9428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0690   -0.3103    3.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -0.7831    4.9198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1722   -0.6069    4.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.4349    3.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -1.1035    2.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6739    0.1152    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.5025    1.5312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6873    1.8526    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.7689   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.5739    0.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7046   -0.2465    0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.9297    1.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8074   -2.9468    0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.2602    1.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3293   -3.4910    2.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -2.2443    5.2443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0026   -2.6584    6.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -2.4046    5.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4665   -3.7954    5.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -1.8758    4.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3127   -2.0302    4.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -0.7312    0.9672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8217   -1.5623    1.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -0.6777   -0.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9863   -2.0125   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    0.2407   -1.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1254    1.0653   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -5.4412   -5.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -4.4225   -4.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -3.9605   -6.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -2.5586   -4.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -5.1213   -3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.3317    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.4675    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    1.9222    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    2.5014   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.5822   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    2.3348   -4.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    2.9525   -3.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.4949   -5.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.1141   -4.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.8592   -3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.5365   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.8961   -4.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    1.9743   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0035    1.0964    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.3760    3.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    1.8055    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.2513    4.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -0.1421    5.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -0.8833    5.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    0.4435    4.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.0048    3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.6637    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    2.2118    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    2.6043    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.5430    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -0.6530   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0073   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   -1.9336    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -3.7953    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -2.4389    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.5987    3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -2.9152    4.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -3.5221    6.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.8936    6.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -3.8554    5.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -2.4960    3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -1.8718    3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -1.2085    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457   -2.2623    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8739   -0.3372   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964   -2.3425   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.3540   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    0.4652   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
  4  3  1  0
 33 30  1  0
  3  2  2  0
  7  8  1  0
  2  1  1  0
 30 29  1  0
  8 10  1  0
 29 28  1  0
 10 11  1  0
 37 38  1  0
 11 12  2  0
 33 34  1  0
 12 13  1  0
 35 36  1  0
 13 14  1  0
 23 43  1  0
 43 41  1  0
 41 39  1  0
 39 25  1  0
 25 24  1  0
 24 23  1  0
 43 44  1  0
 39 40  1  0
 41 42  1  0
 14 15  1  0
 23 22  1  0
 15 16  1  0
 28 37  1  0
  8  9  1  0
 31 32  1  0
  7  6  3  0
 37 35  1  0
  6  5  1  0
 28 27  1  0
  5  4  3  0
 18 49  1  0
 49 47  1  0
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 20 19  1  0
 19 18  1  0
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 22 21  1  0
 10 17  1  0
 26 27  1  0
 30 31  1  0
 18 17  1  0
 20 21  1  0
 25 26  1  0
 38 86  1  0
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 33 81  1  6
 34 82  1  0
 35 83  1  1
 36 84  1  0
 37 85  1  6
 30 77  1  1
 31 78  1  0
 31 79  1  0
 32 80  1  0
  8 56  1  1
 10 58  1  1
 11 59  1  0
 12 60  1  0
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 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
  9 57  1  0
  3 55  1  0
  2 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 18 68  1  6
 44 92  1  0
 23 72  1  1
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 26 75  1  0
 45 93  1  6
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 48 96  1  0
 49 97  1  6
 50 98  1  0
 21 70  1  0
 21 71  1  0
 20 69  1  1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₁₈

Average Mass

720.7180 Da

Monoisotopic Mass

720.28406 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])C#CC#C\C([H])=C(/[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O18/c1-2-3-4-5-7-10-16(35)17(11-8-6-9-12-33)47-32-29(44)26(41)23(38)20(50-32)15-46-31-28(43)25(40)22(37)19(49-31)14-45-30-27(42)24(39)21(36)18(13-34)48-30/h2-3,8,11,16-44H,6,9,12-15H2,1H3/b3-2+,11-8+/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,32-/m1/s1

InChI Key

FBLZLVLZLQKTQA-DFUFVDIRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 + D₂O, 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
Pratia nummularia	JEOL database	Ishimaru, K., et al., Phytochemistry 62, 643 (2003)

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	-0.85	ALOGPS
logP	-3.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	298.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	169.06 m³·mol⁻¹	ChemAxon
Polarizability	71.5 Å³	ChemAxon
Number of Rings	3	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

Ishimaru, K., et al. (2003). Ishimaru, K., et al., Phytochemistry 62, 643 (2003). Phytochem..

Showing NP-Card for pratialin B (NP0030663)

MOL for NP0030663 (pratialin B)

3D MOL for NP0030663 (pratialin B)

3D SDF for NP0030663 (pratialin B)

3D-SDF for NP0030663 (pratialin B)

PDB for NP0030663 (pratialin B)

3D PDB for NP0030663 (pratialin B)

SMILES for NP0030663 (pratialin B)

INCHI for NP0030663 (pratialin B)

Structure for NP0030663 (pratialin B)

3D Structure for NP0030663 (pratialin B)