NP-MRD: Showing NP-Card for phorbasin G (NP0037530)

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Record Information

Version

2.0

Created at

2021-06-20 20:26:02 UTC

Updated at

2021-06-30 00:09:47 UTC

NP-MRD ID

NP0037530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phorbasin G

Provided By

JEOL Database JEOL Logo

Description

phorbasin G is found in Phorbas gukulensis. phorbasin G was first documented in 2008 (Lee, H.-S.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122263D          

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M  CHG  2  26  -1  29   1
M  END

     RDKit          3D

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M  CHG  2  26  -1  29   1
M  END


  Mrv1652306202122263D          

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    4.2102   -1.3823    3.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -2.3508    3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.0591    5.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -1.7823    6.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5119   -1.8976    7.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5067    0.3150    0.7833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6813   -8.1244    9.2381 Na  0  3  0  0  0 15  0  0  0  0  0  0
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   -6.1872    1.1306   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.7252   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    2.1071   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.6888   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    2.7014   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    2.8330    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6232    0.6023    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -0.2037    5.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -2.7838    5.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -1.2534    6.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -2.5549    8.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8195    1.3530    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    0.1192   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0  0  0  0
  4  2  2  3  0  0  0
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  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 10  9  2  0  0  0  0
 18 19  2  0  0  0  0
 16 17  1  0  0  0  0
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  9  7  1  0  0  0  0
 20 21  1  0  0  0  0
 17 27  1  0  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
 23 26  1  1  0  0  0
  6  5  1  0  0  0  0
 23 24  2  0  0  0  0
  5  4  1  0  0  0  0
 23 25  2  0  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
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 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
M  CHG  2  26  -1  29   1
M  END
> <DATABASE_ID>
NP0037530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]N(C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[S]([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO4S.Na/c1-17(2)7-5-8-18(3)9-6-10-19(4)20-11-13-21(14-12-20)22(24)23-15-16-28(25,26)27;/h6-7,9-10,18,20-21H,5,8,11-16H2,1-4H3,(H,23,24)(H,25,26,27);/q;+1/p-1/b9-6+,19-10+;/t18-,20-,21-;/m1./s1

> <INCHI_KEY>
TWLFBZPGWSRLLS-FYZABUSYSA-M

> <FORMULA>
C22H36NNaO4S

> <MOLECULAR_WEIGHT>
433.58

> <EXACT_MASS>
433.2262741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3779397085701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-{[(1r,4r)-4-[(2E,4E,6R)-6,10-dimethylundeca-2,4,9-trien-2-yl]cyclohexyl]formamido}ethane-1-sulfonate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.4033668280518836

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.458818246301437

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5737941370630502

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1167961259379036

> <JCHEM_POLAR_SURFACE_AREA>
86.3

> <JCHEM_REFRACTIVITY>
116.54939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-{[(1r,4r)-4-[(2E,4E,6R)-6,10-dimethylundeca-2,4,9-trien-2-yl]cyclohexyl]formamido}ethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
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    0.3350    2.4714    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1127    1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1307   -1.2534    6.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -2.5549    8.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -2.2977    7.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.6496    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8195    1.3530    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    0.1192   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0
  4  2  2  3
 14 15  1  0
  2  1  1  0
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  2  3  1  0
 14 28  1  0
  7  8  1  0
 11 10  1  0
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 10  9  2  0
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 18 20  1  0
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 20 21  1  0
 17 27  1  0
 21 22  1  0
  7  6  1  0
 22 23  1  0
 27 28  1  0
 23 26  1  1
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 23 24  2  0
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 23 25  2  0
 14 51  1  1
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 16 54  1  0
 16 55  1  0
 17 56  1  6
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 11 47  1  0
 10 46  1  0
  9 45  1  0
  7 41  1  6
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  4 36  1  0
  1 30  1  0
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  8 42  1  0
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 13 48  1  0
 13 49  1  0
 13 50  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
M  CHG  2  26  -1  29   1
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      -1.596  -2.116  -5.672  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.872  -1.722  -6.366  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.873  -1.973  -7.851  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.943  -1.174  -5.759  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.115  -0.890  -4.290  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.881   0.593  -3.985  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.018   0.994  -2.502  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.409   0.691  -1.940  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.957   0.351  -1.639  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.962   1.034  -1.052  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.957   0.395  -0.231  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.068   0.986   0.420  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.335   2.471   0.426  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.044   0.113   1.215  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.895   0.308   2.733  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.844  -0.603   3.513  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.304  -0.419   3.075  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.210  -1.382   3.838  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.753  -2.351   3.314  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.347  -1.059   5.162  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.174  -1.782   6.113  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.512  -1.898   7.474  0.00  0.00           C+0
HETATM   23  S   UNK     0       4.393  -0.322   8.286  0.00  0.00           S+0
HETATM   24  O   UNK     0       3.644  -0.631   9.501  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.673   0.504   7.312  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.787   0.056   8.501  0.00  0.00           O-1
HETATM   27  C   UNK     0       3.446  -0.608   1.559  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.507   0.315   0.783  0.00  0.00           C+0
HETATM   29 Na   UNK     0      -2.681  -8.124   9.238  0.00  0.00          Na+1
HETATM   30  H   UNK     0      -0.738  -1.657  -6.174  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.472  -3.204  -5.702  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.556  -1.801  -4.627  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.817  -1.680  -8.321  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.716  -3.037  -8.055  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.071  -1.403  -8.333  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.806  -0.907  -6.369  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.459  -1.524  -3.689  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.138  -1.175  -4.018  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.879   0.879  -4.335  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.588   1.194  -4.573  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.892   2.085  -2.462  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.519   1.113  -0.935  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.598  -0.385  -1.865  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.187   1.131  -2.572  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.028  -0.725  -1.493  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.899   2.107  -1.203  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.055  -0.689  -0.153  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.215   2.701  -0.182  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.514   2.833   1.443  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.496   3.065   0.038  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.806  -0.942   1.011  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.137   0.099   3.040  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.105   1.347   3.013  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.544  -1.650   3.373  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.736  -0.396   4.585  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.623   0.602   3.325  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.920  -0.204   5.536  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.373  -2.784   5.717  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.131  -1.253   6.172  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.091  -2.555   8.130  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.496  -2.298   7.384  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.234  -1.650   1.285  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.482  -0.413   1.255  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.820   1.353   0.952  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.613   0.119  -0.291  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    2    5   36                                                  
CONECT    5    6    4   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    8    9    6   41                                             
CONECT    8    7   42   43   44                                             
CONECT    9   10    7   45                                                  
CONECT   10   11    9   46                                                  
CONECT   11   12   10   47                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   48   49   50                                             
CONECT   14   12   15   28   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   18   16   27   56                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   57                                                  
CONECT   21   20   22   58   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   26   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   17   28   62   63                                             
CONECT   28   14   27   64   65                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

RDKit          3D

65 64  0  0  0  0  0  0  0  0999 V2000
   -1.5964   -2.1162   -5.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -1.7223   -6.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.9727   -7.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.1742   -5.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -0.8904   -4.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    0.5929   -3.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    0.9938   -2.5020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4086    0.6908   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.3510   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.0344   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.3945   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.9862    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    2.4714    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.1127    1.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8954    0.3079    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.6034    3.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -0.4187    3.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2102   -1.3823    3.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -2.3508    3.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -1.0591    5.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -1.7823    6.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -1.8976    7.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -0.3217    8.2857 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.6438   -0.6309    9.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.5041    7.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0563    8.5005 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4459   -0.6079    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.3150    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -8.1244    9.2381 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.7381   -1.6570   -6.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -3.2035   -5.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -1.8007   -4.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175   -1.6800   -8.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -3.0370   -8.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.4035   -8.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059   -0.9070   -6.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.5242   -3.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384   -1.1752   -4.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    0.8788   -4.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    1.1935   -4.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    2.0847   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    1.1134   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978   -0.3854   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1872    1.1306   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.7252   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    2.1071   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.6888   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    2.7014   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    2.8330    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957    3.0647    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -0.9419    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.0989    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.3474    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -1.6501    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.3958    4.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    0.6023    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -0.2037    5.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -2.7838    5.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -1.2534    6.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -2.5549    8.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -2.2977    7.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -1.6496    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -0.4125    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    1.3530    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    0.1192   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0
  4  2  2  3
 14 15  1  0
  2  1  1  0
 12 11  2  0
  2  3  1  0
 14 28  1  0
  7  8  1  0
 11 10  1  0
 12 13  1  0
 15 16  1  0
 17 18  1  0
 10  9  2  0
 18 19  2  0
 16 17  1  0
 18 20  1  0
  9  7  1  0
 20 21  1  0
 17 27  1  0
 21 22  1  0
  7  6  1  0
 22 23  1  0
 27 28  1  0
 23 26  1  1
  6  5  1  0
 23 24  2  0
  5  4  1  0
 23 25  2  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 11 47  1  0
 10 46  1  0
  9 45  1  0
  7 41  1  6
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
M  CHG  2  26  -1  29   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆NNaO₄S

Average Mass

433.5800 Da

Monoisotopic Mass

433.22627 Da

IUPAC Name

sodium 2-{[(1r,4r)-4-[(2E,4E,6R)-6,10-dimethylundeca-2,4,9-trien-2-yl]cyclohexyl]formamido}ethane-1-sulfonate

Traditional Name

sodium 2-{[(1r,4r)-4-[(2E,4E,6R)-6,10-dimethylundeca-2,4,9-trien-2-yl]cyclohexyl]formamido}ethanesulfonate

CAS Registry Number

Not Available

SMILES

[Na+].[H]N(C(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[S]([O-])(=O)=O

InChI Identifier

InChI=1S/C22H37NO4S.Na/c1-17(2)7-5-8-18(3)9-6-10-19(4)20-11-13-21(14-12-20)22(24)23-15-16-28(25,26)27;/h6-7,9-10,18,20-21H,5,8,11-16H2,1-4H3,(H,23,24)(H,25,26,27);/q;+1/p-1/b9-6+,19-10+;/t18-,20-,21-;/m1./s1

InChI Key

TWLFBZPGWSRLLS-FYZABUSYSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Phorbas gukulensis	JEOL database	Lee, H.-S.,et al, Chem. Pharm. Bull. 56, 1198 (2008)

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	4.76	ALOGPS
logP	3.4	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-0.57	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116.55 m³·mol⁻¹	ChemAxon
Polarizability	47.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lee, H.-S.,et al. (2008). Lee, H.-S.,et al, Chem. Pharm. Bull. 56, 1198 (2008). Chem. Pharm. Bull..

Showing NP-Card for phorbasin G (NP0037530)

MOL for NP0037530 (phorbasin G)

3D MOL for NP0037530 (phorbasin G)

3D SDF for NP0037530 (phorbasin G)

3D-SDF for NP0037530 (phorbasin G)

PDB for NP0037530 (phorbasin G)

3D PDB for NP0037530 (phorbasin G)

SMILES for NP0037530 (phorbasin G)

INCHI for NP0037530 (phorbasin G)

Structure for NP0037530 (phorbasin G)

3D Structure for NP0037530 (phorbasin G)