NP-MRD: Showing NP-Card for Terfucopentaphlorethol-A docosa-acetate (NP0078112)

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Record Information

Version

1.0

Created at

2022-04-28 23:14:41 UTC

Updated at

2022-04-28 23:14:41 UTC

NP-MRD ID

NP0078112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terfucopentaphlorethol-A docosa-acetate

Description

Terfucopentaphlorethol docosaacetate 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). Terfucopentaphlorethol-A docosa-acetate is found in Cystophora retroflexa. Based on a literature review very few articles have been published on Terfucopentaphlorethol docosaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201142D          

147155  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292201142D          

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M  END
> <DATABASE_ID>
NP0078112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC5=C(OC(C)=O)C(=C(OC(C)=O)C=C5OC(C)=O)C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C98H82O49/c1-39(99)121-61-23-62(122-40(2)100)25-63(24-61)144-93-82(137-55(17)115)38-77(90(96(93)140-58(20)118)87-73(131-49(11)109)30-66(125-43(5)103)31-74(87)132-50(12)110)145-92-78(135-53(15)113)34-68(35-79(92)136-54(16)114)143-91-80(146-94-83(138-56(18)116)36-75(133-51(13)111)88(97(94)141-59(21)119)85-69(127-45(7)105)26-64(123-41(3)101)27-70(85)128-46(8)106)32-67(126-44(6)104)33-81(91)147-95-84(139-57(19)117)37-76(134-52(14)112)89(98(95)142-60(22)120)86-71(129-47(9)107)28-65(124-42(4)102)29-72(86)130-48(10)108/h23-38H,1-22H3

> <INCHI_KEY>
RXNLNRBQUCDVNY-UHFFFAOYSA-N

> <FORMULA>
C98H82O49

> <MOLECULAR_WEIGHT>
2043.685

> <EXACT_MASS>
2042.39246902

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
190.68677153583502

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

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.776099252333328

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.11245120937498

> <JCHEM_POLAR_SURFACE_AREA>
624.7500000000003

> <JCHEM_REFRACTIVITY>
477.58339999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[4-(acetyloxy)-2,6-bis({[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy})phenoxy]-2-{[2',4,4',6,6'-pentakis(acetyloxy)-5-[3,5-bis(acetyloxy)phenoxy]-[1,1'-biphenyl]-2-yl]oxy}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      10.833  -6.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.927  -7.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.643  -8.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264  -7.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.608  -6.708   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.455  -5.527   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.361  -3.989   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.171  -3.192   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.030  -4.715   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.779  -1.577   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.229  -6.021   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.945  -6.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.602  -8.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.318  -8.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.940  -8.239   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.655  -9.088   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.054  -7.838   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.007  -9.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.385  -8.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.479  -7.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.526  -5.614   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.148  -6.301   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.620  -4.076   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.998  -3.389   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.092  -1.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.283  -4.239   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.669  -9.413   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.048  -8.726   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.332  -9.576   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.141  -7.189   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.846  -6.701   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.130  -5.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.036  -4.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.658  -3.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.564  -2.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.849  -1.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.227  -1.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.321  -3.465   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.699  -4.152   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.792  -5.689   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.508  -6.539   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.171  -6.376   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.755   0.297   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.377   0.984   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.092   0.134   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.283   2.521   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.374  -4.477   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.004  -3.790   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.098  -2.253   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.289  -4.639   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.468  -6.014   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.183  -6.864   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.277  -8.401   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.195  -6.177   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.412 -10.463   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.127 -11.313   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.221 -12.850   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.749 -10.626   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.980  -8.763   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.074 -10.300   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.790 -11.150   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.452 -10.988   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.305  -8.438   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.589  -7.588   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.975  -6.098   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.877  -5.018   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.262  -3.527   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.164  -2.448   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.550  -0.957   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.034  -0.545   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.132  -1.625   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.747  -3.116   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      15.845  -4.195   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      16.997  -3.221   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      17.715  -2.293   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.096  -4.300   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      14.420   0.946   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      15.904   1.357   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      17.002   0.277   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      16.290   2.848   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      11.452   0.123   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.968  -0.289   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.869   0.791   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.255   2.282   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.739   2.693   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.837   1.614   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      13.321   2.025   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      13.707   3.516   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      12.609   4.596   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      15.191   3.927   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       8.157   3.361   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       8.543   4.852   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       7.444   5.932   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      10.027   5.264   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       9.582  -1.779   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       8.098  -2.191   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       7.712  -3.682   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       7.000  -1.111   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      10.680  -2.859   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      10.294  -4.350   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      11.393  -5.429   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       8.810  -4.761   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      15.459  -5.686   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      16.557  -6.766   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      16.172  -8.257   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      14.688  -8.668   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      14.302 -10.159   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      15.400 -11.238   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      16.884 -10.827   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      17.982 -11.907   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      17.597 -13.397   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      16.113 -13.809   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      15.014 -12.729   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      13.530 -13.141   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      12.432 -12.061   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      10.948 -12.473   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      12.818 -10.570   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      15.727 -15.300   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      16.825 -16.379   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      16.439 -17.870   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      14.955 -18.282   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      13.857 -17.202   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      14.243 -15.711   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      13.144 -14.632   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0      11.660 -15.043   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0      11.275 -16.534   0.000  0.00  0.00           O+0
HETATM  127  C   UNK     0      10.562 -13.963   0.000  0.00  0.00           C+0
HETATM  128  O   UNK     0      14.569 -19.772   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0      13.085 -20.184   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0      12.700 -21.675   0.000  0.00  0.00           O+0
HETATM  131  C   UNK     0      11.987 -19.104   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      18.309 -15.968   0.000  0.00  0.00           O+0
HETATM  133  C   UNK     0      19.407 -17.047   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0      20.891 -16.636   0.000  0.00  0.00           O+0
HETATM  135  C   UNK     0      19.022 -18.538   0.000  0.00  0.00           C+0
HETATM  136  O   UNK     0      18.695 -14.477   0.000  0.00  0.00           O+0
HETATM  137  C   UNK     0      20.179 -14.066   0.000  0.00  0.00           C+0
HETATM  138  O   UNK     0      20.565 -12.575   0.000  0.00  0.00           O+0
HETATM  139  C   UNK     0      21.277 -15.145   0.000  0.00  0.00           C+0
HETATM  140  O   UNK     0      17.270  -9.336   0.000  0.00  0.00           O+0
HETATM  141  C   UNK     0      18.754  -8.925   0.000  0.00  0.00           C+0
HETATM  142  O   UNK     0      19.140  -7.434   0.000  0.00  0.00           O+0
HETATM  143  C   UNK     0      19.852 -10.004   0.000  0.00  0.00           C+0
HETATM  144  O   UNK     0      18.041  -6.354   0.000  0.00  0.00           O+0
HETATM  145  C   UNK     0      18.427  -4.863   0.000  0.00  0.00           C+0
HETATM  146  O   UNK     0      17.329  -3.784   0.000  0.00  0.00           O+0
HETATM  147  C   UNK     0      19.911  -4.452   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   15   32   51                                                  
CONECT   32   31   12   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   34   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   31   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   14   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59    4   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63    2   64                                                       
CONECT   64   63   65  106                                                  
CONECT   65   64   66  103                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   99                                                  
CONECT   69   68   70   81                                                  
CONECT   70   69   71   77                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   70   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   69   82   86                                                  
CONECT   82   81   83   95                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   91                                                  
CONECT   85   84   86                                                       
CONECT   86   85   81   87                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   84   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   82   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   68  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
CONECT  103   65  104                                                       
CONECT  104  103  105  144                                                  
CONECT  105  104  106                                                       
CONECT  106  105   64  107                                                  
CONECT  107  106  108                                                       
CONECT  108  107  109  113                                                  
CONECT  109  108  110  140                                                  
CONECT  110  109  111                                                       
CONECT  111  110  112  136                                                  
CONECT  112  111  113  118                                                  
CONECT  113  112  108  114                                                  
CONECT  114  113  115                                                       
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115                                                            
CONECT  118  112  119  123                                                  
CONECT  119  118  120  132                                                  
CONECT  120  119  121                                                       
CONECT  121  120  122  128                                                  
CONECT  122  121  123                                                       
CONECT  123  122  118  124                                                  
CONECT  124  123  125                                                       
CONECT  125  124  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125                                                            
CONECT  128  121  129                                                       
CONECT  129  128  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129                                                            
CONECT  132  119  133                                                       
CONECT  133  132  134  135                                                  
CONECT  134  133                                                            
CONECT  135  133                                                            
CONECT  136  111  137                                                       
CONECT  137  136  138  139                                                  
CONECT  138  137                                                            
CONECT  139  137                                                            
CONECT  140  109  141                                                       
CONECT  141  140  142  143                                                  
CONECT  142  141                                                            
CONECT  143  141                                                            
CONECT  144  104  145                                                       
CONECT  145  144  146  147                                                  
CONECT  146  145                                                            
CONECT  147  145                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  310    0
END

View in JSmol

Synonyms

Value	Source
Terfucopentaphlorethol docosaacetic acid	Generator

Chemical Formula

C₉₈H₈₂O₄₉

Average Mass

2043.6850 Da

Monoisotopic Mass

2042.39247 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC5=C(OC(C)=O)C(=C(OC(C)=O)C=C5OC(C)=O)C5=C(OC(C)=O)C=C(OC(C)=O)C=C5OC(C)=O)C=C(OC(C)=O)C=C4OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C98H82O49/c1-39(99)121-61-23-62(122-40(2)100)25-63(24-61)144-93-82(137-55(17)115)38-77(90(96(93)140-58(20)118)87-73(131-49(11)109)30-66(125-43(5)103)31-74(87)132-50(12)110)145-92-78(135-53(15)113)34-68(35-79(92)136-54(16)114)143-91-80(146-94-83(138-56(18)116)36-75(133-51(13)111)88(97(94)141-59(21)119)85-69(127-45(7)105)26-64(123-41(3)101)27-70(85)128-46(8)106)32-67(126-44(6)104)33-81(91)147-95-84(139-57(19)117)37-76(134-52(14)112)89(98(95)142-60(22)120)86-71(129-47(9)107)28-65(124-42(4)102)29-72(86)130-48(10)108/h23-38H,1-22H3

InChI Key

RXNLNRBQUCDVNY-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
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	5.78	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	624.75 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	477.58 m³·mol⁻¹	ChemAxon
Polarizability	190.69 Å³	ChemAxon
Number of Rings	9	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

C00041917

Chemspider ID

10473531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Terfucopentaphlorethol-A docosa-acetate (NP0078112)

MOL for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

3D MOL for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

3D SDF for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

3D-SDF for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

PDB for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

3D PDB for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

SMILES for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

INCHI for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

Structure for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)

3D Structure for NP0078112 (Terfucopentaphlorethol-A docosa-acetate)