NP-MRD: Showing NP-Card for 2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid (NP0200572)

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Record Information

Version

2.0

Created at

2022-09-04 19:26:53 UTC

Updated at

2022-09-04 19:26:53 UTC

NP-MRD ID

NP0200572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid

Description

2-{[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid 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. 2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid is found in Coriaria japonica, Euphorbia prostrata, Euphorbia thymifolia and Rosa rugosa. Based on a literature review very few articles have been published on 2-{[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221262D          

 68 74  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042221262D          

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M  END
> <DATABASE_ID>
NP0200572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1O[C@@H]2COC(=O)C3=CC(OC4=C(C=C(O)C(O)=C4O)C(O)=O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-16(44)25(49)17(45)4-10)8-63-39(60)12-7-20(64-32-13(36(56)57)6-19(47)27(51)31(32)55)28(52)30(54)23(12)22-11(40(61)66-33)5-18(46)26(50)29(22)53/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41-/m1/s1

> <INCHI_KEY>
DSHXKESESRMIGQ-RDFPZCOFSA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
83.42632216470531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_LOGP>
3.2305953103333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8008600227359155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4472871925636146

> <JCHEM_PKA_STRONGEST_BASIC>
-6.17383140953778

> <JCHEM_POLAR_SURFACE_AREA>
464.41000000000014

> <JCHEM_REFRACTIVITY>
215.51920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.731  -2.642   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  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.012   0.600   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.223   1.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.653   0.979   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.872  -0.545   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.863   1.931   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.004   3.076   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.574   3.648   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.355   5.173   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.364   2.696   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.934   3.269   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.583   1.172   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.372   0.220   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   59                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   30   41                                                  
CONECT   41   40                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   26   47                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54                                                            
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58    4   21                                                  
CONECT   60    2   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-{[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate	Generator

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1O[C@@H]2COC(=O)C3=CC(OC4=C(C=C(O)C(O)=C4O)C(O)=O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-16(44)25(49)17(45)4-10)8-63-39(60)12-7-20(64-32-13(36(56)57)6-19(47)27(51)31(32)55)28(52)30(54)23(12)22-11(40(61)66-33)5-18(46)26(50)29(22)53/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41-/m1/s1

InChI Key

DSHXKESESRMIGQ-RDFPZCOFSA-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
Coriaria japonica	LOTUS Database	35616633
Euphorbia prostrata	LOTUS Database	35616633
Euphorbia thymifolia	LOTUS Database	35616633
Rosa rugosa	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
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzoic acid
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

Not Available

Chemspider ID

28944418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid (NP0200572)

MOL for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D MOL for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D SDF for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D-SDF for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

PDB for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D PDB for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

SMILES for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

INCHI for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

Structure for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D Structure for NP0200572 (2-{[(10r,11s,12r,13r,15r)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-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-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)