NP-MRD: Showing NP-Card for Fucotriphlorethol-G dodeca-acetate (NP0077954)

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Record Information

Version

2.0

Created at

2022-04-28 23:06:29 UTC

Updated at

2022-04-28 23:06:29 UTC

NP-MRD ID

NP0077954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fucotriphlorethol-G dodeca-acetate

Description

2',4,6'-Tris(acetyloxy)-4'-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-6-hydroxy-[1,1'-biphenyl]-2-yl 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). Fucotriphlorethol-G dodeca-acetate is found in Cystophora retroflexa. Based on a literature review very few articles have been published on 2',4,6'-tris(acetyloxy)-4'-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-6-hydroxy-[1,1'-biphenyl]-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201062D          

 81 85  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -9.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -8.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 45 52  1  0  0  0  0
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M  END

     RDKit          3D

127131  0  0  0  0  0  0  0  0999 V2000
   13.5477   -0.0684    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251   -0.0363    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    0.2356   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469   -0.3142    1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7896   -0.3020    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740   -1.4475    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0048   -1.4519   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423   -2.6384   -0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339   -0.3175   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -0.2914   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    0.0351   -2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3772   -0.6330   -3.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527   -0.2379   -4.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330   -1.7934   -3.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    0.0754   -2.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7556   -2.3089   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -1.8831   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -2.7215   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.7861   -4.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201062D          

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 43 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 32 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(C(O)=C1)C1=C(OC(C)=O)C=C(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C(=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H46O27/c1-22(55)68-34-13-38(67)48(39(14-34)70-24(3)57)49-40(71-25(4)58)17-36(18-41(49)72-26(5)59)80-52-45(76-30(9)63)19-37(20-46(52)77-31(10)64)81-53-47(78-32(11)65)21-44(75-29(8)62)51(54(53)79-33(12)66)50-42(73-27(6)60)15-35(69-23(2)56)16-43(50)74-28(7)61/h13-21,67H,1-12H3

> <INCHI_KEY>
VGTURBVODXWGJX-UHFFFAOYSA-N

> <FORMULA>
C54H46O27

> <MOLECULAR_WEIGHT>
1126.935

> <EXACT_MASS>
1126.222646221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
108.42721908535842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
3.251837276333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.987338703645946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4896225141796315

> <JCHEM_POLAR_SURFACE_AREA>
354.28999999999996

> <JCHEM_REFRACTIVITY>
264.3817

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4',6-tris(acetyloxy)-4-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-6'-hydroxy-[1,1'-biphenyl]-2-yl 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       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.633 -17.109   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.505 -15.539   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      21.339  -0.000   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12   16                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    1   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   74                                                  
CONECT   44   43   45   56                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   45   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   44   57   65                                                  
CONECT   57   56   58   70                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   65                                                       
CONECT   65   64   56   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   57   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   43   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                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

View in JSmol

Synonyms

Value	Source
2',4,6'-Tris(acetyloxy)-4'-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-6-hydroxy-[1,1'-biphenyl]-2-yl acetic acid	Generator

Chemical Formula

C₅₄H₄₆O₂₇

Average Mass

1126.9350 Da

Monoisotopic Mass

1126.22265 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(C(O)=C1)C1=C(OC(C)=O)C=C(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C(=C(OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C2OC(C)=O)C=C1OC(C)=O

InChI Identifier

InChI=1S/C54H46O27/c1-22(55)68-34-13-38(67)48(39(14-34)70-24(3)57)49-40(71-25(4)58)17-36(18-41(49)72-26(5)59)80-52-45(76-30(9)63)19-37(20-46(52)77-31(10)64)81-53-47(78-32(11)65)21-44(75-29(8)62)51(54(53)79-33(12)66)50-42(73-27(6)60)15-35(69-23(2)56)16-43(50)74-28(7)61/h13-21,67H,1-12H3

InChI Key

VGTURBVODXWGJX-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
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	ALOGPS
logP	3.25	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	354.29 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	264.38 m³·mol⁻¹	ChemAxon
Polarizability	108.43 Å³	ChemAxon
Number of Rings	5	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

C00041530

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

163106288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fucotriphlorethol-G dodeca-acetate (NP0077954)

MOL for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

3D MOL for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

3D SDF for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

3D-SDF for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

PDB for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

3D PDB for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

SMILES for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

INCHI for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

Structure for NP0077954 (Fucotriphlorethol-G dodeca-acetate)

3D Structure for NP0077954 (Fucotriphlorethol-G dodeca-acetate)