NP-MRD: Showing NP-Card for 1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate (NP0307048)

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Record Information

Version

2.0

Created at

2022-09-10 23:54:48 UTC

Updated at

2022-09-10 23:54:48 UTC

NP-MRD ID

NP0307048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

Description

Gymnoside X belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate is found in Gymnadenia conopsea. Based on a literature review very few articles have been published on Gymnoside X.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112201542D          

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M  END


  Mrv1652309112201542D          

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  1  0  0  0
 45 58  1  0  0  0  0
 58 59  2  0  0  0  0
 42 59  1  0  0  0  0
  8 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 68 73  1  0  0  0  0
 62 74  1  0  0  0  0
  6 74  1  0  0  0  0
 74 75  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0307048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@](CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)\C=C/C2=CC=CC=C2)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13-/t33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,51-/m1/s1

> <INCHI_KEY>
VNORMJNLBQYATD-VIAIADOOSA-N

> <FORMULA>
C51H64O24

> <MOLECULAR_WEIGHT>
1061.049

> <EXACT_MASS>
1060.378752941

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
106.28827573652259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.8748826136666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177506537431553

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742048097404796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345629174

> <JCHEM_POLAR_SURFACE_AREA>
362.88

> <JCHEM_REFRACTIVITY>
251.4086

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104  -5.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -4.263   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.104  -2.929   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.206  -4.263   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.976  -2.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.516  -2.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.286  -4.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.826  -4.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.596  -2.929   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.136  -2.929   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.906  -1.595   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.446  -1.595   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.216  -0.262   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.756  -0.262   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.526   1.072   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.446   1.072   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.216   2.406   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.906   1.072   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.136   2.406   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.136  -0.262   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.596  -0.262   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.826  -1.595   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -1.595   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.564  -8.264   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.682  -9.169   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -9.597   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.564 -10.931   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -12.265   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874 -12.265   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.644 -13.598   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.874 -14.932   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.644 -16.266   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.874 -17.599   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.644 -18.933   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.874 -20.267   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.644 -21.600   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.184 -21.600   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334 -20.267   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.564 -21.600   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.564 -18.933   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.976 -18.933   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334 -17.599   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.564 -16.266   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.334 -14.932   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.564 -13.598   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   74                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   60                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34   38                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33                                                       
CONECT   33   32   16                                                       
CONECT   34   10   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   59                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   58                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
CONECT   58   45   59                                                       
CONECT   59   58   42                                                       
CONECT   60    8   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   74                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   68                                                       
CONECT   74   62    6   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₆₄O₂₄

Average Mass

1061.0490 Da

Monoisotopic Mass

1060.37875 Da

IUPAC Name

1,4-bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R)-2-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@](CC(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1)(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(=O)\C=C/C2=CC=CC=C2)[C@H]1O)C(=O)OCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13-/t33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,51-/m1/s1

InChI Key

VNORMJNLBQYATD-VIAIADOOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnadenia conopsea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Alkyl glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Benzyloxycarbonyl
Styrene
Phenoxy compound
Phenol ether
Fatty acid ester
Benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.87	ChemAxon
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	362.88 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	251.41 m³·mol⁻¹	ChemAxon
Polarizability	106.29 Å³	ChemAxon
Number of Rings	6	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

C00030444

Chemspider ID

9760928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11586164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate (NP0307048)

MOL for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D MOL for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D SDF for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D-SDF for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

PDB for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D PDB for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

SMILES for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

INCHI for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

Structure for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D Structure for NP0307048 (1,4-bis[(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2r)-2-{[(2s,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)