NP-MRD: Showing NP-Card for Dihydroxyfucotriphlorethol A tetradecaacetate (NP0082564)

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Record Information

Version

1.0

Created at

2022-04-29 03:37:28 UTC

Updated at

2022-04-29 03:37:28 UTC

NP-MRD ID

NP0082564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydroxyfucotriphlorethol A tetradecaacetate

Description

2',4,4',6,6'-Pentakis(acetyloxy)-3'-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]-[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). Dihydroxyfucotriphlorethol A tetradecaacetate is found in Carpophyllum angustifolium, Cystophora torulosa and Sargassum spinuligerum. Based on a literature review very few articles have been published on 2',4,4',6,6'-pentakis(acetyloxy)-3'-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]-[1,1'-biphenyl]-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205372D          

 89 93  0  0  0  0            999 V2000
    4.1185    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    1.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    3.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2868   -1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -2.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -3.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -2.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    1.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7752    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927   -1.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103   -2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102   -1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189   -1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4645   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013   -0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7469    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5556    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4838    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    3.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    4.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6518    4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    3.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    3.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    5.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1099    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    2.5602    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
  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
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 12 18  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
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M  END

     RDKit          3D

139143  0  0  0  0  0  0  0  0999 V2000
   11.1391   -4.4511    2.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624   -3.6997    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -4.2683    1.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9909   -2.3220    2.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176   -1.5437    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -1.0133    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -0.2268   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510    0.2947   -1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -0.5473   -2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -0.0142   -4.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205372D          

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    2.9046    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    2.5602    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
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 59 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 58 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 53 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
 52 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
 51 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
  1 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(C(OC(C)=O)=C1)C1=C(OC(C)=O)C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)=C(OC(C)=O)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H50O31/c1-23(59)73-37-15-40(74-24(2)60)50(41(16-37)75-25(3)61)51-42(76-26(4)62)21-47(81-31(9)67)54(57(51)85-35(13)71)87-38-19-45(79-29(7)65)53(46(20-38)80-30(8)66)89-49-22-48(82-32(10)68)55(84-34(12)70)58(86-36(14)72)56(49)88-39-17-43(77-27(5)63)52(83-33(11)69)44(18-39)78-28(6)64/h15-22H,1-14H3

> <INCHI_KEY>
FGXJIOOASAQJHC-UHFFFAOYSA-N

> <FORMULA>
C58H50O31

> <MOLECULAR_WEIGHT>
1243.007

> <EXACT_MASS>
1242.23360483

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
117.18936824291023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
2.622986367666666

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3269548214000824

> <JCHEM_POLAR_SURFACE_AREA>
395.89

> <JCHEM_REFRACTIVITY>
285.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-2-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]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       7.688   0.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.030   0.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.046  -1.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.720  -2.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.379  -1.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.266  -0.036   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.053  -2.165   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.711  -1.409   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.386  -2.192   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.044  -1.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.028   0.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.354   0.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.500   0.228   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.730   0.330   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.714   1.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.372   2.626   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.986   3.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.337   2.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.996   3.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.980   4.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.305   5.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.647   4.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.663   3.211   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.419   2.746   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.021   0.915   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.528   0.600   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.994  -0.232   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.289   7.047   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.947   7.803   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.378   7.019   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.931   9.343   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.330   2.399   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.671   3.155   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.997   2.371   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.688   4.695   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.314   0.859   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.639   0.075   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.623  -1.464   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.981   0.831   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.402  -3.732   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.076  -4.516   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.265  -3.760   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.093  -6.056   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.387  -2.109   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.404  -3.649   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.842  -4.209   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.078  -4.432   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.355   0.971   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.339   2.511   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.997   3.267   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.981   4.807   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.307   5.591   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.648   4.835   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.665   3.295   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.174   2.991   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.665   1.531   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.175   1.227   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.666  -0.233   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.648  -1.388   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.138  -1.084   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.647   0.376   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.120  -2.239   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.611  -3.698   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      11.593  -4.854   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.121  -4.003   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      15.139  -2.848   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      16.649  -3.152   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.140  -4.611   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      17.667  -1.997   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      17.176  -0.537   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      18.194   0.618   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      19.704   0.314   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      17.703   2.078   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.974   5.619   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.958   7.159   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      11.616   7.915   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      14.283   7.943   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      10.291   7.131   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       8.949   7.887   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       7.623   7.103   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       8.933   9.427   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       7.640   5.563   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       5.729   5.070   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       5.422   3.524   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       4.972   5.535   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       7.672   2.483   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       6.330   3.239   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       5.005   2.455   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       6.314   4.779   0.000  0.00  0.00           C+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3   48                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   23                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   11   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    9   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    3   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    2   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   82                                                  
CONECT   52   51   53   78                                                  
CONECT   53   52   54   74                                                  
CONECT   54   53   49   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   70                                                  
CONECT   59   58   60   66                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   59   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   58   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   53   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   52   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   51   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86    1   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

View in JSmol

Synonyms

Value	Source
2',4,4',6,6'-Pentakis(acetyloxy)-3'-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]-[1,1'-biphenyl]-2-yl acetic acid	Generator

Chemical Formula

C₅₈H₅₀O₃₁

Average Mass

1243.0070 Da

Monoisotopic Mass

1242.23360 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(C(OC(C)=O)=C1)C1=C(OC(C)=O)C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)=C(OC(C)=O)C=C1OC(C)=O

InChI Identifier

InChI=1S/C58H50O31/c1-23(59)73-37-15-40(74-24(2)60)50(41(16-37)75-25(3)61)51-42(76-26(4)62)21-47(81-31(9)67)54(57(51)85-35(13)71)87-38-19-45(79-29(7)65)53(46(20-38)80-30(8)66)89-49-22-48(82-32(10)68)55(84-34(12)70)58(86-36(14)72)56(49)88-39-17-43(77-27(5)63)52(83-33(11)69)44(18-39)78-28(6)64/h15-22H,1-14H3

InChI Key

FGXJIOOASAQJHC-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
Carpophyllum angustifolium	Chromalveolata	KNApSAcK
Cystophora torulosa	Chromalveolata	KNApSAcK
Sargassum spinuligerum	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	4.77	ALOGPS
logP	2.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	395.89 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	285.77 m³·mol⁻¹	ChemAxon
Polarizability	117.19 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

C00049447

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

163103966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dihydroxyfucotriphlorethol A tetradecaacetate (NP0082564)

MOL for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

3D MOL for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

3D SDF for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

3D-SDF for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

PDB for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

3D PDB for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

SMILES for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

INCHI for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

Structure for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)

3D Structure for NP0082564 (Dihydroxyfucotriphlorethol A tetradecaacetate)