NP-MRD: Showing NP-Card for Hexaphlorethol A tridecaacetate (NP0077982)

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Record Information

Version

1.0

Created at

2022-04-28 23:07:50 UTC

Updated at

2022-04-28 23:07:50 UTC

NP-MRD ID

NP0077982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hexaphlorethol A tridecaacetate

Description

3-(Acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenyl acetate 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). Hexaphlorethol A tridecaacetate is found in Cystophora retroflexa. 3-(Acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509132D          

 93 98  0  0  0  0            999 V2000
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M  END

     RDKit          3D

145150  0  0  0  0  0  0  0  0999 V2000
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  Mrv1533004251509132D          

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  -12.1356   -9.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1402   -4.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  1  0  0  0  0
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 61 62  1  0  0  0  0
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 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
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 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
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 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 76 81  1  0  0  0  0
 81 82  2  0  0  0  0
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 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
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 67 87  1  0  0  0  0
 87 88  2  0  0  0  0
 60 88  1  0  0  0  0
 88 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
 13 93  2  0  0  0  0
  5 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077982

> <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)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C62H52O31/c1-27(63)76-40-14-41(77-28(2)64)16-42(15-40)89-60-56(92-61-52(85-36(10)72)23-46(24-53(61)86-37(11)73)90-58-48(81-32(6)68)17-43(78-29(3)65)18-49(58)82-33(7)69)21-45(80-31(5)67)22-57(60)93-62-54(87-38(12)74)25-47(26-55(62)88-39(13)75)91-59-50(83-34(8)70)19-44(79-30(4)66)20-51(59)84-35(9)71/h14-26H,1-13H3

> <INCHI_KEY>
CLBITYQEGLOCPU-UHFFFAOYSA-N

> <FORMULA>
C62H52O31

> <MOLECULAR_WEIGHT>
1293.067

> <EXACT_MASS>
1292.249254894

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
124.79004536880929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenyl acetate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.369074397333334

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1078721429723655

> <JCHEM_POLAR_SURFACE_AREA>
388.05

> <JCHEM_REFRACTIVITY>
301.9832

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.711  -4.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.044  -3.346   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.945  -1.612   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.378  -4.116   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.378  -5.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.044  -6.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.044  -7.966   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.711  -8.736   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.377  -7.966   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.377  -6.426   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.043  -8.736   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.378  -8.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.712  -7.966   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.045  -8.736   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.379  -7.966   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.855  -6.501   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.824  -5.357   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.300  -3.892   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.807  -3.572   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -15.837  -4.716   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -16.761  -4.693   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -17.819  -2.932   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -17.792  -5.837   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.282  -2.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.252  -0.963   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.728   0.502   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.697   1.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.173   3.111   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -15.680   3.431   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.156   4.896   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.662   5.216   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -15.125   6.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.143   4.255   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.636   3.935   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.606   5.079   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.082   6.544   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.588   6.864   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.051   7.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.161   2.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.191   1.326   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.715  -0.139   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.912   0.123   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.178   0.686   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.436  -1.341   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.746  -1.283   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.270  -2.748   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.763  -3.068   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.733  -1.924   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.209  -0.459   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.589  -0.893   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.361  -6.181   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.392  -7.326   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -17.898  -7.005   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -18.374  -5.541   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -17.343  -4.396   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -19.880  -5.221   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.916  -8.790   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -14.409  -9.110   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.933 -10.575   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -14.964 -11.719   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.488 -13.184   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -12.982 -13.504   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -11.951 -12.360   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -12.427 -10.895   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.445 -12.680   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -15.519 -14.329   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -17.025 -14.008   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -18.055 -15.153   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -17.579 -16.617   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -16.073 -16.938   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -15.043 -15.793   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -13.536 -16.113   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -12.506 -14.969   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -13.060 -17.578   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -15.597 -18.402   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -16.628 -19.547   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -16.152 -21.011   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -17.182 -22.156   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -16.706 -23.620   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -18.689 -21.836   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -18.134 -19.226   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -18.610 -17.762   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -20.116 -17.442   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -21.147 -18.586   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -22.653 -18.266   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -20.671 -20.051   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -17.501 -12.544   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -16.470 -11.399   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -16.946  -9.935   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -18.453  -9.614   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -19.483 -10.759   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -18.928  -8.150   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -10.712  -6.426   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   93                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   93                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   58                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   27   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   25   46                                                       
CONECT   46   45   18   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   16   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58                                                       
CONECT   58   57   15   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   88                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   61   67                                                       
CONECT   67   66   68   87                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   82                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   70   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   76   82                                                       
CONECT   82   81   69   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   67   88                                                       
CONECT   88   87   60   89                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenyl acetic acid	Generator
Hexaphlorethol a tridecaacetic acid	Generator

Chemical Formula

C₆₂H₅₂O₃₁

Average Mass

1293.0670 Da

Monoisotopic Mass

1292.24925 Da

IUPAC Name

3-(acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenyl acetate

Traditional Name

3-(acetyloxy)-5-[4-(acetyloxy)-2,6-bis[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]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)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C62H52O31/c1-27(63)76-40-14-41(77-28(2)64)16-42(15-40)89-60-56(92-61-52(85-36(10)72)23-46(24-53(61)86-37(11)73)90-58-48(81-32(6)68)17-43(78-29(3)65)18-49(58)82-33(7)69)21-45(80-31(5)67)22-57(60)93-62-54(87-38(12)74)25-47(26-55(62)88-39(13)75)91-59-50(83-34(8)70)19-44(79-30(4)66)20-51(59)84-35(9)71/h14-26H,1-13H3

InChI Key

CLBITYQEGLOCPU-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

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
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	5.44	ALOGPS
logP	4.37	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	388.05 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	301.98 m³·mol⁻¹	ChemAxon
Polarizability	124.79 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

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

21775417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hexaphlorethol A tridecaacetate (NP0077982)

MOL for NP0077982 (Hexaphlorethol A tridecaacetate)

3D MOL for NP0077982 (Hexaphlorethol A tridecaacetate)

3D SDF for NP0077982 (Hexaphlorethol A tridecaacetate)

3D-SDF for NP0077982 (Hexaphlorethol A tridecaacetate)

PDB for NP0077982 (Hexaphlorethol A tridecaacetate)

3D PDB for NP0077982 (Hexaphlorethol A tridecaacetate)

SMILES for NP0077982 (Hexaphlorethol A tridecaacetate)

INCHI for NP0077982 (Hexaphlorethol A tridecaacetate)

Structure for NP0077982 (Hexaphlorethol A tridecaacetate)

3D Structure for NP0077982 (Hexaphlorethol A tridecaacetate)