NP-MRD: Showing NP-Card for Colopsinol E (NP0072805)

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Record Information

Version

2.0

Created at

2022-04-28 18:05:38 UTC

Updated at

2022-04-28 18:05:38 UTC

NP-MRD ID

NP0072805

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colopsinol E

Description

[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Colopsinol E is found in Amphidinium sp. Based on a literature review very few articles have been published on [(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220052D          

 86 89  0  0  1  0            999 V2000
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   -6.2559   -2.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6969   -7.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 21 30  1  6  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END

     RDKit          3D

196199  0  0  0  0  0  0  0  0999 V2000
    7.7100    1.4324   -3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2304    2.1675   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4693    1.8335    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    1.2011    1.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3086    2.1355    2.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    1.2921    2.6215 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0847    0.2959    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    0.9611    4.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    2.3000    5.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220052D          

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M  END
> <DATABASE_ID>
NP0072805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)C[C@H]1O[C@H](C[C@@H](O)[C@@H]1OS(O)(=O)=O)[C@@H](O)CCC[C@H](O)C(=O)C[C@@H](O)C[C@H](CCCC(=O)CCCCCC[C@H](C)C\C=C\[C@H](C)C\C=C\CC\C=C\CCCC[C@@H]1O[C@H]1CCC(=C)C[C@@H]1O[C@H]1CCC=C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C65H110O20S/c1-6-7-33-55-58(82-55)37-45(4)35-36-56-54(81-56)34-20-14-12-10-8-9-11-13-17-24-43(2)26-21-27-44(3)25-18-15-16-19-28-47(68)29-22-30-49(80-65-63(76)62(75)61(74)60(42-66)84-65)39-48(69)40-52(72)50(70)31-23-32-51(71)57-41-53(73)64(85-86(77,78)79)59(83-57)38-46(5)67/h6,8,10,13,17,21,26,43-44,46,48-51,53-67,69-71,73-76H,1,4,7,9,11-12,14-16,18-20,22-25,27-42H2,2-3,5H3,(H,77,78,79)/b10-8+,17-13+,26-21+/t43-,44+,46-,48+,49+,50+,51+,53-,54+,55+,56+,57-,58+,59-,60-,61-,62+,63-,64+,65-/m1/s1

> <INCHI_KEY>
YSGAGYBVRVQTFQ-JUTFJHNHSA-N

> <FORMULA>
C65H110O20S

> <MOLECULAR_WEIGHT>
1243.64

> <EXACT_MASS>
1242.731117116

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
196

> <JCHEM_AVERAGE_POLARIZABILITY>
142.0840442783464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
6.261408417015187

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.172932636919397

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5952299544651298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415600536

> <JCHEM_POLAR_SURFACE_AREA>
332.56

> <JCHEM_REFRACTIVITY>
329.21139999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -10.165  -8.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.678  -8.319   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.182  -6.863   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.174  -5.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.661  -5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.157  -7.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.645  -7.737   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -11.678  -4.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.174  -1.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.165  -0.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   0.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.661   2.159   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.149   1.868   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.165   3.614   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.157   4.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.661   6.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.653   7.397   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.157   8.852   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.669   9.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.678   7.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.190   8.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.694   9.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.686  10.890   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.174  10.599   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.190  12.345   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.182  13.509   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.206  10.016   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -14.198   7.106   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.174   6.524   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.141   7.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.637   5.651   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.125   5.360   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.620   3.905   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.629   2.741   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.108   3.614   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.604   2.159   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.092   1.868   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.588   0.412   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.924   0.121   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.429  -1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.941  -1.625   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.445  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.957  -3.371   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.461  -4.826   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.973  -5.117   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.478  -6.572   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.990  -6.863   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.494  -8.319   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.006  -8.610   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.510 -10.065   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.022 -10.356   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.527 -11.811   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.039 -12.102   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.543 -13.557   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.055 -13.848   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.559 -15.303   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.071 -15.594   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.527 -15.090   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.236 -16.603   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      21.535 -13.926   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.047 -14.217   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.055 -13.053   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.551 -11.598   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.567 -13.344   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.576 -12.180   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.867 -10.668   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      28.031 -11.676   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      26.363  -9.213   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      27.371  -8.048   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      26.867  -6.593   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      27.875  -5.429   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.982  -3.953   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.949  -0.461   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -7.645   4.487   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -12.182   1.285   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -13.190  -3.953   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -12.686  -9.483   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -12.182 -10.938   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -10.669 -11.229   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -13.190 -12.102   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -9.661 -10.065   0.000  0.00  0.00           O+0
HETATM   83  S   UNK     0      -8.149 -10.356   0.000  0.00  0.00           S+0
HETATM   84  O   UNK     0      -6.637 -10.647   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -8.440 -11.868   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -7.858  -8.844   0.000  0.00  0.00           O+0
CONECT    1    2    6   82                                                  
CONECT    2    1    3   78                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   77                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   76                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   75                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   74                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   73                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   58                                                       
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   66                                                       
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   46                                                            
CONECT   74   42                                                            
CONECT   75   16                                                            
CONECT   76   12                                                            
CONECT   77    8                                                            
CONECT   78    2   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82    1   83                                                       
CONECT   83   82   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulfonate	Generator
[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulphonate	Generator
[(2R,3S,4R,6R)-6-[(1S,5S,8S,10S,21S,23E,25R,27E,31E)-36-[(2S,3S)-3-(3-{[(2S,3S)-3-(but-3-en-1-yl)oxiran-2-yl]methyl}but-3-en-1-yl)oxiran-2-yl]-1,5,8-trihydroxy-21,25-dimethyl-6,14-dioxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexatriaconta-23,27,31-trien-1-yl]-4-hydroxy-2-[(2R)-2-hydroxypropyl]oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₆₅H₁₁₀O₂₀S

Average Mass

1243.6400 Da

Monoisotopic Mass

1242.73112 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](O)C[C@H]1O[C@H](C[C@@H](O)[C@@H]1OS(O)(=O)=O)[C@@H](O)CCC[C@H](O)C(=O)C[C@@H](O)C[C@H](CCCC(=O)CCCCCC[C@H](C)C\C=C\[C@H](C)C\C=C\CC\C=C\CCCC[C@@H]1O[C@H]1CCC(=C)C[C@@H]1O[C@H]1CCC=C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C65H110O20S/c1-6-7-33-55-58(82-55)37-45(4)35-36-56-54(81-56)34-20-14-12-10-8-9-11-13-17-24-43(2)26-21-27-44(3)25-18-15-16-19-28-47(68)29-22-30-49(80-65-63(76)62(75)61(74)60(42-66)84-65)39-48(69)40-52(72)50(70)31-23-32-51(71)57-41-53(73)64(85-86(77,78)79)59(83-57)38-46(5)67/h6,8,10,13,17,21,26,43-44,46,48-51,53-67,69-71,73-76H,1,4,7,9,11-12,14-16,18-20,22-25,27-42H2,2-3,5H3,(H,77,78,79)/b10-8+,17-13+,26-21+/t43-,44+,46-,48+,49+,50+,51+,53-,54+,55+,56+,57-,58+,59-,60-,61-,62+,63-,64+,65-/m1/s1

InChI Key

YSGAGYBVRVQTFQ-JUTFJHNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphidinium sp.	Protozoa	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Beta-hydroxy ketone
Acyloin
Organic sulfuric acid or derivatives
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.7	ALOGPS
logP	6.26	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	332.56 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	329.21 m³·mol⁻¹	ChemAxon
Polarizability	142.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163106778

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Colopsinol E (NP0072805)

MOL for NP0072805 (Colopsinol E)

3D MOL for NP0072805 (Colopsinol E)

3D SDF for NP0072805 (Colopsinol E)

3D-SDF for NP0072805 (Colopsinol E)

PDB for NP0072805 (Colopsinol E)

3D PDB for NP0072805 (Colopsinol E)

SMILES for NP0072805 (Colopsinol E)

INCHI for NP0072805 (Colopsinol E)

Structure for NP0072805 (Colopsinol E)

3D Structure for NP0072805 (Colopsinol E)