NP-MRD: Showing NP-Card for 3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0226507)

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Record Information

Version

2.0

Created at

2022-09-06 05:34:24 UTC

Updated at

2022-09-06 05:34:24 UTC

NP-MRD ID

NP0226507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

Description

Remurin A belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid is found in Reaumuria hirtella, Tamarix aphylla, Tamarix nilotica and Tamarix tetrandra. Based on a literature review very few articles have been published on Remurin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207342D          

 79 86  0  0  0  0            999 V2000
   -6.4301    0.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3036    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1115    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4085    1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0548   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8285   -5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -5.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.3952    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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 37 45  1  0  0  0  0
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 32 58  1  0  0  0  0
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 17 59  1  0  0  0  0
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M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
   -5.3922   -4.2392    6.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -3.4755    5.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -2.4833    6.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -3.5701    4.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -4.4908    3.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -4.6132    2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -5.5365    1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -3.8486    2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -4.0093    0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -2.9653    2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.1457    2.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6892   -2.7208    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -1.9209    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -2.1006   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.9664    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.3029   -0.9782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0167    1.0298   -1.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3912    0.7874   -2.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4511    0.8595   -5.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0223    3.1840    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3159    3.9508    3.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3777   -0.8839   -1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -1.3137   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.7906   -3.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.3313   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0226507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(OC2=C(C=C(O)C(O)=C2O)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O31/c49-17-2-12(3-18(50)29(17)57)43(68)77-40-39-26(10-73-45(70)14-7-22(54)32(60)35(63)27(14)28-15(46(71)76-39)8-23(55)33(61)36(28)64)75-48(79-44(69)13-4-19(51)30(58)20(52)5-13)41(40)78-47(72)16-9-24(56)34(62)37(65)38(16)74-25-6-11(42(66)67)1-21(53)31(25)59/h1-9,26,39-41,48-65H,10H2,(H,66,67)

> <INCHI_KEY>
XCCSZSWHDOGTIE-UHFFFAOYSA-N

> <FORMULA>
C48H34O31

> <MOLECULAR_WEIGHT>
1106.769

> <EXACT_MASS>
1106.108404315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
96.65785345163195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <JCHEM_LOGP>
4.815199194

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.637735005193504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9204259645585298

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9109467135909215

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000002

> <JCHEM_REFRACTIVITY>
251.28390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0     -12.003   0.594   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.792  -0.358   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.012  -1.882   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.363   0.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.144   1.739   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.714   2.311   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.495   3.835   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.503   1.359   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.074   1.931   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.722  -0.165   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.512  -1.117   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.433   1.552   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.856   3.269   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.075   4.793   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.066   2.317   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.496   2.889   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.847   0.792   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.058  -0.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.417   0.220   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -8.152  -0.738   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   79                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   79                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   77                                                  
CONECT   13   12   14   72                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   59                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   18   32                                                       
CONECT   32   31   33   58                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   47   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   32   59                                                  
CONECT   59   58   17   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   71                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   63                                                       
CONECT   72   13   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   12   78                                                  
CONECT   78   77                                                            
CONECT   79   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₃₄O₃₁

Average Mass

1106.7690 Da

Monoisotopic Mass

1106.10840 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(O)C(OC2=C(C=C(O)C(O)=C2O)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

InChI Identifier

InChI=1S/C48H34O31/c49-17-2-12(3-18(50)29(17)57)43(68)77-40-39-26(10-73-45(70)14-7-22(54)32(60)35(63)27(14)28-15(46(71)76-39)8-23(55)33(61)36(28)64)75-48(79-44(69)13-4-19(51)30(58)20(52)5-13)41(40)78-47(72)16-9-24(56)34(62)37(65)38(16)74-25-6-11(42(66)67)1-21(53)31(25)59/h1-9,26,39-41,48-65H,10H2,(H,66,67)

InChI Key

XCCSZSWHDOGTIE-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Reaumuria hirtella	LOTUS Database	35616633
Tamarix aphylla	LOTUS Database	35616633
Tamarix nilotica	LOTUS Database	35616633
Tamarix tetrandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Hexacarboxylic acid or derivatives
Diphenylether
Galloyl ester
Gallic acid or derivatives
Diaryl ether
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoic acid
Phenol ether
Catechol
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048525

Chemspider ID

17287079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16130314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0226507)

MOL for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D MOL for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D SDF for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D-SDF for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

PDB for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D PDB for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

SMILES for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

INCHI for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

Structure for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D Structure for NP0226507 (3-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)