NP-MRD: Showing NP-Card for bletistroside Q (NP0351111)

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Record Information

Version

2.0

Created at

2025-06-03 09:55:23 UTC

Updated at

2025-07-30 22:21:54 UTC

NP-MRD ID

NP0351111

Natural Product DOI

https://doi.org/10.57994/4100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bletistroside Q

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162312192D          

 60 64  0  0  1  0            999 V2000
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    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
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 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
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  9 30  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 43 52  2  0  0  0  0
 53 40  1  0  0  0  0
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 57 38  1  0  0  0  0
 57 58  1  1  0  0  0
 36 59  1  0  0  0  0
 59 60  2  0  0  0  0
 33 60  1  0  0  0  0
M  END


  Mrv2104 03162312192D          

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   12.8605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0351111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C\C(=C\C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H50O17/c1-24(2)18-28(19-34(46)54-21-26-8-13-29(14-9-26)57-42-39(51)37(49)35(47)31(20-44)59-42)41(53)56-22-27-10-15-30(16-11-27)58-43-40(52)38(50)36(48)32(60-43)23-55-33(45)17-12-25-6-4-3-5-7-25/h3-17,19,24,31-32,35-40,42-44,47-52H,18,20-23H2,1-2H3/b17-12+,28-19-/t31-,32-,35-,36-,37+,38-,39-,40-,42-,43-/m1/s1

> <INCHI_KEY>
OJRIYIUQBFFHMZ-VQLZVLEYSA-N

> <FORMULA>
C43H50O17

> <MOLECULAR_WEIGHT>
838.856

> <EXACT_MASS>
838.30480015

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.31682447860493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl (2Z)-2-(2-methylpropyl)but-2-enedioate

> <JCHEM_LOGP>
3.6288174856666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.423171154017103

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899893512549609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
257.42999999999995

> <JCHEM_REFRACTIVITY>
209.29639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl (2Z)-2-(2-methylpropyl)but-2-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339 -21.560   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.006 -26.180   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005 -28.490   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.005 -25.410   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.006   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      25.340  -2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      22.673  -6.930   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   17                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   14   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   19                                                       
CONECT   30    9                                                            
CONECT   31    2   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   60                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   59                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   57                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   43                                                            
CONECT   53   40   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   38   58                                                  
CONECT   58   57                                                            
CONECT   59   36   60                                                       
CONECT   60   59   33                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₀O₁₇

Average Mass

838.8560 Da

Monoisotopic Mass

838.30480 Da

IUPAC Name

4-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl (2Z)-2-(2-methylpropyl)but-2-enedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C\C(=C\C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C43H50O17/c1-24(2)18-28(19-34(46)54-21-26-8-13-29(14-9-26)57-42-39(51)37(49)35(47)31(20-44)59-42)41(53)56-22-27-10-15-30(16-11-27)58-43-40(52)38(50)36(48)32(60-43)23-55-33(45)17-12-25-6-4-3-5-7-25/h3-17,19,24,31-32,35-40,42-44,47-52H,18,20-23H2,1-2H3/b17-12+,28-19-/t31-,32-,35-,36-,37+,38-,39-,40-,42-,43-/m1/s1

InChI Key

OJRIYIUQBFFHMZ-VQLZVLEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	18562093466@163.com	Lanzhou University	Zhiwei Bian	2025-06-03	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bletilla striata		Not Available

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	3.63	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	209.3 m³·mol⁻¹	ChemAxon
Polarizability	87.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for bletistroside Q (NP0351111)

MOL for NP0351111 (bletistroside Q)

3D MOL for NP0351111 (bletistroside Q)

3D SDF for NP0351111 (bletistroside Q)

3D-SDF for NP0351111 (bletistroside Q)

PDB for NP0351111 (bletistroside Q)

3D PDB for NP0351111 (bletistroside Q)

SMILES for NP0351111 (bletistroside Q)

INCHI for NP0351111 (bletistroside Q)

Structure for NP0351111 (bletistroside Q)

3D Structure for NP0351111 (bletistroside Q)