NP-MRD: Showing NP-Card for Fucotetra-phlorethol-B tetradeca-acetate (NP0077951)

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Record Information

Version

1.0

Created at

2022-04-28 23:06:09 UTC

Updated at

2022-04-28 23:06:09 UTC

NP-MRD ID

NP0077951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fucotetra-phlorethol-B tetradeca-acetate

Description

Fucotetraphlorethol B tetradecaacetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Fucotetra-phlorethol-B tetradeca-acetate is found in Cystophora retroflexa and Cystophora torulosa. Based on a literature review very few articles have been published on Fucotetraphlorethol B tetradecaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201062D          

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M  END

     RDKit          3D

150155  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292201062D          

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    5.1225   -1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5514   -1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -3.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5599   -3.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -5.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -1.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037   -0.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3411   -0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7016   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    3.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226    0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 87 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  1  0  0  0  0
 85 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C(=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C64H54O32/c1-27(65)79-41-15-42(80-28(2)66)17-43(16-41)93-60-55(95-62-53(89-37(11)75)22-46(83-31(5)69)23-54(62)90-38(12)76)24-47(84-32(6)70)25-56(60)96-63-57(91-39(13)77)26-50(94-61-51(87-35(9)73)20-45(82-30(4)68)21-52(61)88-36(10)74)59(64(63)92-40(14)78)58-48(85-33(7)71)18-44(81-29(3)67)19-49(58)86-34(8)72/h15-26H,1-14H3

> <INCHI_KEY>
PBOSKSNSFVWWFG-UHFFFAOYSA-N

> <FORMULA>
C64H54O32

> <MOLECULAR_WEIGHT>
1335.104

> <EXACT_MASS>
1334.259819579

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
125.48425395760717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.123273550666665

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2150147312814927

> <JCHEM_POLAR_SURFACE_AREA>
405.12

> <JCHEM_REFRACTIVITY>
312.01099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.107  -2.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.229  -3.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.202  -5.611   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.097  -5.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.433  -4.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.438  -3.427   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.775  -2.662   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.106  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.100  -4.977   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.431  -5.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.768  -4.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.773  -3.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.442  -2.671   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.447  -1.131   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.784  -0.366   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.115  -1.140   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.572   1.164   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.099  -5.760   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.094  -7.300   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.757  -8.066   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.425  -8.075   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.764  -5.742   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.759  -7.282   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.423  -8.047   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.090  -8.056   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.091  -7.273   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.897  -8.070   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.777  -8.194   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.250  -9.578   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.560  -2.643   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.896  -3.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.227  -2.634   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.564  -3.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.569  -4.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.238  -5.714   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.933  -4.296   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.223  -5.755   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.228  -7.295   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.565  -8.061   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.245  -8.038   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.243  -7.254   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.580  -8.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.585  -9.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.254 -10.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.918  -9.569   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.912  -8.029   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.576  -7.263   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.571  -5.723   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.234  -4.958   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.902  -4.949   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.259 -11.874   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.595 -12.640   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.927 -11.865   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.601 -14.180   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.911  -7.245   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.247  -8.010   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.252  -9.550   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.546  -7.888   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.905  -5.705   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.236  -4.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.231  -3.390   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.562  -2.616   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.898  -3.381   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.229  -2.607   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.566  -3.372   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.897  -2.597   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.571  -4.912   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.904  -4.921   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.573  -5.696   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       9.578  -7.236   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.914  -8.001   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.245  -7.227   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      10.920  -9.541   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       6.895  -2.625   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.237  -1.053   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       8.220  -0.310   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       4.900  -0.288   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       4.222  -1.094   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       5.553  -0.320   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       5.548   1.220   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       6.889  -1.085   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -0.637  -1.186   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -1.671  -0.046   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -3.176  -0.371   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -4.211   0.770   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -3.740   2.236   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -2.235   2.562   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.200   1.421   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -1.764   4.028   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -0.259   4.353   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       0.212   5.820   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       0.776   3.212   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      -5.716   0.445   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      -6.750   1.585   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      -8.256   1.260   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      -6.280   3.052   0.000  0.00  0.00           C+0
CONECT    1    2    6   82                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    9   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   59                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   46                                                  
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   44   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   42   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   34   60                                                       
CONECT   60   59   61   69                                                  
CONECT   61   60   62   74                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   63   69                                                       
CONECT   69   68   60   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   61   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   32   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82    1   83                                                       
CONECT   83   82   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   93                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87   83                                                       
CONECT   89   87   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   85   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

View in JSmol

Synonyms

Value	Source
Fucotetraphlorethol b tetradecaacetic acid	Generator

Chemical Formula

C₆₄H₅₄O₃₂

Average Mass

1335.1040 Da

Monoisotopic Mass

1334.25982 Da

IUPAC Name

4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate

Traditional Name

4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}-5-[2,4,6-tris(acetyloxy)phenoxy]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C(=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C64H54O32/c1-27(65)79-41-15-42(80-28(2)66)17-43(16-41)93-60-55(95-62-53(89-37(11)75)22-46(83-31(5)69)23-54(62)90-38(12)76)24-47(84-32(6)70)25-56(60)96-63-57(91-39(13)77)26-50(94-61-51(87-35(9)73)20-45(82-30(4)68)21-52(61)88-36(10)74)59(64(63)92-40(14)78)58-48(85-33(7)71)18-44(81-29(3)67)19-49(58)86-34(8)72/h15-26H,1-14H3

InChI Key

PBOSKSNSFVWWFG-UHFFFAOYSA-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
Cystophora retroflexa	Chromalveolata	KNApSAcK
Cystophora torulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Biphenyl
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.13	ALOGPS
logP	4.12	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	405.12 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	312.01 m³·mol⁻¹	ChemAxon
Polarizability	125.48 Å³	ChemAxon
Number of Rings	6	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

C00041527

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

101938424

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fucotetra-phlorethol-B tetradeca-acetate (NP0077951)

MOL for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

3D MOL for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

3D SDF for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

3D-SDF for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

PDB for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

3D PDB for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

SMILES for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

INCHI for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

Structure for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)

3D Structure for NP0077951 (Fucotetra-phlorethol-B tetradeca-acetate)