NP-MRD: Showing NP-Card for 5'-Desgalloylstachyurin (NP0082972)

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Record Information

Version

2.0

Created at

2022-04-29 04:02:03 UTC

Updated at

2022-04-29 04:02:03 UTC

NP-MRD ID

NP0082972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5'-Desgalloylstachyurin

Description

(14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione 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. 5'-Desgalloylstachyurin is found in Castanea mollissim, Castanea mollissima , Geum japonicum and Rhodomyrtus tomentosa . Based on a literature review very few articles have been published on (14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206022D          

 56 62  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292206022D          

 56 62  0  0  1  0            999 V2000
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    0.1178   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069   -2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3238    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6328    2.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    4.0402    0.0000 O   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
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  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
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  8 13  1  0  0  0  0
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 11 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 47 48  2  0  0  0  0
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 24 50  1  6  0  0  0
 18 51  1  1  0  0  0
 51 52  1  0  0  0  0
  9 52  1  0  0  0  0
 52 53  2  0  0  0  0
 17 54  1  1  0  0  0
  2 55  1  0  0  0  0
  1 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28+,29+,30-/m1/s1

> <INCHI_KEY>
CHBITXAMNKHJCR-ULDDGNQRSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.544

> <EXACT_MASS>
784.075922413

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.49049679952384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
0.9673501493333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6849222738701535

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.241833461629094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3562552396867185

> <JCHEM_POLAR_SURFACE_AREA>
388.4200000000001

> <JCHEM_REFRACTIVITY>
177.84360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

> <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       9.082   6.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.149   5.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.850   4.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.484   5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.417   6.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.716   7.426   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.649   8.964   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.459   7.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.253   6.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.481   5.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.913   4.758   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.119   5.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.891   7.239   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.375   6.828   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.551   5.152   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.141   3.235   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.275   4.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.842   4.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.707   3.649   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.191   3.237   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.634   3.776   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.173   2.334   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.808   2.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.135   2.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.925   3.721   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.315   3.057   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.114   1.531   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.609   1.204   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.007   0.101   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.344  -1.288   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.216  -2.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.751  -2.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.414  -1.047   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.542   0.222   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.949  -0.927   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.623  -3.706   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.552  -3.948   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.808  -1.409   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.582  -0.746   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.851  -1.618   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.730  -3.153   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.340  -3.816   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.929  -2.944   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.663  -4.298   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.220  -5.351   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.000  -4.025   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.064  -0.140   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.443   0.180   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.471   1.009   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.099   1.082   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.615   6.452   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.821   7.411   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.593   8.934   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.502   2.841   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.515   4.465   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.381   7.542   0.000  0.00  0.00           O+0
CONECT    1    2    6   56                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10   52                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18   54                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20    4   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   49                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33                                                            
CONECT   36   32                                                            
CONECT   37   31                                                            
CONECT   38   30   39   43                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   23                                                       
CONECT   50   24                                                            
CONECT   51   18   52                                                       
CONECT   52   51    9   53                                                  
CONECT   53   52                                                            
CONECT   54   17                                                            
CONECT   55    2                                                            
CONECT   56    1                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₂

Average Mass

784.5440 Da

Monoisotopic Mass

784.07592 Da

IUPAC Name

(14S,15S,19R)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]2[C@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O

InChI Identifier

InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28+,29+,30-/m1/s1

InChI Key

CHBITXAMNKHJCR-ULDDGNQRSA-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
Castanea mollissim	Plant	KNApSAcK
Castanea mollissima	Plant	KNApSAcK
Geum japonicum	Plant	KNApSAcK
Rhodomyrtus tomentosa	Plant	KNApSAcK

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
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
2-benzopyran
Isochromane
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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
logP	2.21	ALOGPS
logP	0.97	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	388.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	177.84 m³·mol⁻¹	ChemAxon
Polarizability	68.49 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

162920120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5'-Desgalloylstachyurin (NP0082972)

MOL for NP0082972 (5'-Desgalloylstachyurin)

3D MOL for NP0082972 (5'-Desgalloylstachyurin)

3D SDF for NP0082972 (5'-Desgalloylstachyurin)

3D-SDF for NP0082972 (5'-Desgalloylstachyurin)

PDB for NP0082972 (5'-Desgalloylstachyurin)

3D PDB for NP0082972 (5'-Desgalloylstachyurin)

SMILES for NP0082972 (5'-Desgalloylstachyurin)

INCHI for NP0082972 (5'-Desgalloylstachyurin)

Structure for NP0082972 (5'-Desgalloylstachyurin)

3D Structure for NP0082972 (5'-Desgalloylstachyurin)