NP-MRD: Showing NP-Card for racemosol A (NP0034347)

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Record Information

Version

2.0

Created at

2021-06-20 18:06:11 UTC

Updated at

2021-06-30 00:04:40 UTC

NP-MRD ID

NP0034347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

racemosol A

Provided By

JEOL Database JEOL Logo

Description

racemosol A is found in Barringtonia racemosa. racemosol A was first documented in 2009 (Gowri, P. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120063D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120063D          

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M  END
> <DATABASE_ID>
NP0034347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O8/c1-11-20(2)31(43)44-19-37-23(18-32(4,5)29(42)30(37)45-21(3)38)22-12-13-25-34(8)16-15-26(39)33(6,7)24(34)14-17-35(25,9)36(22,10)27(40)28(37)41/h12,20,23-30,39-42H,11,13-19H2,1-10H3/t20-,23+,24+,25-,26+,27+,28-,29+,30+,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
JPXCXKPLNCDTCM-FZLILWDNSA-N

> <FORMULA>
C37H60O8

> <MOLECULAR_WEIGHT>
632.879

> <EXACT_MASS>
632.428818892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.13216422668117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4-(acetyloxy)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.393096860666663

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.824511591780233

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165849343714296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351213351158812

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
171.23340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4-(acetyloxy)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methyl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -2.4289   -2.1804    3.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -2.8781    4.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -2.0446    5.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2826   -2.6982    6.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.8804    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -2.7540    3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -0.6227    3.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.3874    2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.0864    2.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089    1.3479    1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2297    2.8409    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.6866    2.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3371    4.2582    4.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8465    2.6020    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
  2  1  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  6
 28 79  1  0
 28 80  1  0
 35 91  1  6
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 25 75  1  6
 23 72  1  0
 24 73  1  0
 24 74  1  0
 42102  1  1
 44104  1  1
 10 57  1  1
 17 68  1  1
 15 66  1  6
 11 58  1  0
 11 59  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 43103  1  0
 45105  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 31 84  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 16 67  1  0
  8 55  1  0
  8 56  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
  3 51  1  1
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  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      -2.429  -2.180   3.219  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.826  -2.878   4.432  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.737  -2.045   5.118  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.283  -2.698   6.421  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.460  -1.880   4.201  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.277  -2.754   3.947  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.477  -0.623   3.675  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.529  -0.387   2.726  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.477   1.086   2.198  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.109   1.348   1.508  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.230   2.841   1.307  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.142   3.687   2.595  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.266   3.302   3.580  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.353   5.171   2.220  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.260   3.506   3.220  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.337   4.258   4.440  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.633   2.019   3.446  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.009   1.934   3.910  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.203   2.067   5.253  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.659   1.951   5.579  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.316   2.258   6.074  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.080   0.567   0.205  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.293   0.031  -0.045  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.682  -0.752  -1.264  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.595  -0.839  -2.360  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.935  -1.852  -3.545  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.155  -3.304  -3.048  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.258  -1.385  -4.224  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.551  -2.061  -5.562  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.395  -1.921  -6.548  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.732  -2.615  -7.748  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.030  -2.421  -5.992  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.063  -1.975  -7.004  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.035  -3.961  -5.951  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.225  -1.732  -4.600  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.585  -2.058  -3.952  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.918  -1.056  -2.842  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.846  -0.924  -1.723  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.970  -2.202  -0.835  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.082   0.430  -0.807  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.017   1.716  -1.692  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.482   0.374  -0.087  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.545   0.736  -0.985  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.642   1.244   1.185  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.846   2.602   0.780  0.00  0.00           O+0
HETATM   46  H   UNK     0      -2.824  -1.195   3.487  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.252  -2.777   2.813  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.688  -2.052   2.424  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.423  -3.848   4.117  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.631  -3.083   5.148  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.133  -1.052   5.367  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.519  -2.116   6.890  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.112  -2.765   7.133  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.101  -3.710   6.251  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.494  -0.578   3.213  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.408  -1.108   1.913  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.659   0.977   2.202  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.241   2.929   0.887  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.433   3.287   0.562  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.175   2.275   3.944  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.269   3.957   4.458  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.250   3.393   3.104  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.424   5.519   1.530  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.327   5.818   3.104  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.322   5.319   1.730  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.010   3.973   2.576  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.236   3.651   5.201  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.983   1.640   4.243  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.214   2.751   5.083  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.032   0.973   5.266  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.797   2.047   6.659  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.096   0.156   0.680  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.581  -0.287  -1.684  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.981  -1.742  -0.912  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.626   0.137  -2.862  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.241  -3.899  -3.040  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.577  -3.350  -2.043  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.865  -3.856  -3.668  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.111  -1.559  -3.556  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.220  -0.301  -4.398  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.451  -1.609  -5.998  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.813  -3.116  -5.430  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.301  -0.859  -6.814  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.559  -2.233  -8.088  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.826  -2.307  -8.022  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.159  -0.884  -7.030  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.044  -2.396  -6.761  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.945  -4.313  -5.455  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.821  -4.409  -5.445  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.045  -4.382  -6.963  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.278  -0.658  -4.847  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.624  -3.079  -3.566  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.391  -1.990  -4.690  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.083  -0.099  -3.341  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.886  -1.337  -2.410  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.738  -3.115  -1.380  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.316  -2.181   0.040  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.991  -2.358  -0.475  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.652   1.663  -2.579  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.001   1.944  -2.030  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.357   2.603  -1.156  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.706  -0.646   0.221  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.570   1.714  -0.970  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.588   0.938   1.653  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.541   2.973   1.358  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    5    4    2   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   55   56                                             
CONECT    9   17    8   44   10                                             
CONECT   10   22    9   11   57                                             
CONECT   11   12   10   58   59                                             
CONECT   12   15   11   13   14                                             
CONECT   13   12   60   61   62                                             
CONECT   14   12   63   64   65                                             
CONECT   15   17   12   16   66                                             
CONECT   16   15   67                                                       
CONECT   17    9   15   18   68                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   69   70   71                                             
CONECT   21   19                                                            
CONECT   22   23   40   10                                                  
CONECT   23   22   24   72                                                  
CONECT   24   25   23   73   74                                             
CONECT   25   24   26   38   75                                             
CONECT   26   35   27   25   28                                             
CONECT   27   26   76   77   78                                             
CONECT   28   29   26   79   80                                             
CONECT   29   30   28   81   82                                             
CONECT   30   31   29   32   83                                             
CONECT   31   30   84                                                       
CONECT   32   33   34   30   35                                             
CONECT   33   32   85   86   87                                             
CONECT   34   32   88   89   90                                             
CONECT   35   26   36   32   91                                             
CONECT   36   35   37   92   93                                             
CONECT   37   36   38   94   95                                             
CONECT   38   40   39   37   25                                             
CONECT   39   38   96   97   98                                             
CONECT   40   41   38   22   42                                             
CONECT   41   40   99  100  101                                             
CONECT   42   43   40   44  102                                             
CONECT   43   42  103                                                       
CONECT   44   45   42    9  104                                             
CONECT   45   44  105                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
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
   -2.4289   -2.1804    3.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -2.8781    4.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -2.0446    5.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2826   -2.6982    6.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.8804    4.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -2.7540    3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -0.6227    3.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -0.3874    2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.0864    2.1983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1089    1.3479    1.5085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2297    2.8409    1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    3.6866    2.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2665    3.3020    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    5.1706    2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    3.5064    3.2199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3371    4.2582    4.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    2.0195    3.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0085    1.9340    3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    2.0672    5.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592    1.9512    5.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    2.2580    6.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    0.5665    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.0313   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.7521   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.8392   -2.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9346   -1.8519   -3.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1551   -3.3037   -3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -1.3850   -4.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -2.0610   -5.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.9206   -6.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7325   -2.6154   -7.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.4205   -5.9918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0632   -1.9753   -7.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -3.9607   -5.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.7318   -4.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5850   -2.0575   -3.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -1.0564   -2.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.9242   -1.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9701   -2.2024   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4299   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0173    1.7159   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    0.3735   -0.0867 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

C₃₇H₆₀O₈

Average Mass

632.8790 Da

Monoisotopic Mass

632.42882 Da

IUPAC Name

[(3R,4R,4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4-(acetyloxy)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methyl (2R)-2-methylbutanoate

Traditional Name

[(3R,4R,4aR,5S,6R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4-(acetyloxy)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methyl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H60O8/c1-11-20(2)31(43)44-19-37-23(18-32(4,5)29(42)30(37)45-21(3)38)22-12-13-25-34(8)16-15-26(39)33(6,7)24(34)14-17-35(25,9)36(22,10)27(40)28(37)41/h12,20,23-30,39-42H,11,13-19H2,1-10H3/t20-,23+,24+,25-,26+,27+,28-,29+,30+,34+,35-,36+,37+/m1/s1

InChI Key

JPXCXKPLNCDTCM-FZLILWDNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Barringtonia racemosa	JEOL database	Gowri, P. M., et al, J. Nat. Prod. 72, 791 (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	5.15	ALOGPS
logP	4.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.23 m³·mol⁻¹	ChemAxon
Polarizability	72.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Gowri, P. M., et al. (2009). Gowri, P. M., et al, J. Nat. Prod. 72, 791 (2009). J. Nat. Prod..

Showing NP-Card for racemosol A (NP0034347)

MOL for NP0034347 (racemosol A)

3D MOL for NP0034347 (racemosol A)

3D SDF for NP0034347 (racemosol A)

3D-SDF for NP0034347 (racemosol A)

PDB for NP0034347 (racemosol A)

3D PDB for NP0034347 (racemosol A)

SMILES for NP0034347 (racemosol A)

INCHI for NP0034347 (racemosol A)

Structure for NP0034347 (racemosol A)

3D Structure for NP0034347 (racemosol A)