NP-MRD: Showing NP-Card for (2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid (NP0285918)

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Record Information

Version

2.0

Created at

2022-09-09 14:17:19 UTC

Updated at

2022-09-09 14:17:19 UTC

NP-MRD ID

NP0285918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid

Description

(2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid is found in Ficus racemosa.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216172D          

 36 39  0  0  0  0            999 V2000
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    3.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    4.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    4.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  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
 11 12  1  0  0  0  0
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 13 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
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  7 24  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
M  END

     RDKit          3D

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   -0.8509    0.2405   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.7172    0.1908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1214   -0.1880    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.3347    0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8718   -1.0847    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -2.2856    2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -1.8006   -0.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2683   -0.7321   -0.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -2.0558   -1.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4918   -3.2956   -1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0815   -1.7767   -1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2933   -1.9438    0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2708    5.0006   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    4.7970   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769    3.3817   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092216172D          

 36 39  0  0  0  0            999 V2000
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0691    4.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    4.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0285918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C\C(O)=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC3C(OC(CO)C(O)C3O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O14/c1-5(2-8(25)26)9-14(29)10(20-18(33)16(31)12(27)6(3-23)34-20)19-11(15(9)30)21-22(36-19)17(32)13(28)7(4-24)35-21/h2,6-7,12-13,16-18,20-24,27-33H,3-4H2,1H3,(H,25,26)/b5-2-

> <INCHI_KEY>
UOMHRBZAKXQMCC-DJWKRKHSSA-N

> <FORMULA>
C22H28O14

> <MOLECULAR_WEIGHT>
516.452

> <EXACT_MASS>
516.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.727563825742415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid

> <JCHEM_LOGP>
-3.325385785333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.537107124091058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.29823552799826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730894740417

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

> <JCHEM_REFRACTIVITY>
115.7422

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.471  -2.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.947  -1.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.454  -1.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.930   0.266   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.436   0.586   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.423   2.235   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.838   3.699   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.808   4.844   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.284   6.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.253   7.453   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.729   8.917   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.790   6.629   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.266   8.093   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.820   5.484   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.327   5.804   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.344   4.019   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.375   2.875   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.810  -0.695   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.251  -2.984   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   36                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23    7   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35   22                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₁₄

Average Mass

516.4520 Da

Monoisotopic Mass

516.14791 Da

IUPAC Name

(2Z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid

Traditional Name

(2Z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0^{2,7}]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid

CAS Registry Number

Not Available

SMILES

C\C(=C\C(O)=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC3C(OC(CO)C(O)C3O)C2=C1O

InChI Identifier

InChI=1S/C22H28O14/c1-5(2-8(25)26)9-14(29)10(20-18(33)16(31)12(27)6(3-23)34-20)19-11(15(9)30)21-22(36-19)17(32)13(28)7(4-24)35-21/h2,6-7,12-13,16-18,20-24,27-33H,3-4H2,1H3,(H,25,26)/b5-2-

InChI Key

UOMHRBZAKXQMCC-DJWKRKHSSA-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
Ficus racemosa	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-3.3	ChemAxon
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	247.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.74 m³·mol⁻¹	ChemAxon
Polarizability	48.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid (NP0285918)

MOL for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

3D MOL for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

3D SDF for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

3D-SDF for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

PDB for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

3D PDB for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

SMILES for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

INCHI for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

Structure for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)

3D Structure for NP0285918 ((2z)-3-[5,6,11,13-tetrahydroxy-4-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-12-yl]but-2-enoic acid)