NP-MRD: Showing NP-Card for Lysidiside M (NP0001675)

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Record Information

Version

1.0

Created at

2020-09-24 00:32:46 UTC

Updated at

2020-11-24 22:26:30 UTC

NP-MRD ID

NP0001675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lysidiside M

Description

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Lysidiside M is found in Lysidice brevicalyx. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242002322D          

 67 70  0  0  1  0            999 V2000
    4.2868   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 21 62  2  0  0  0  0
 13 62  1  0  0  0  0
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  8 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
  3 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

NP0001675
     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
   -3.9119    1.1320   -3.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949    1.4246   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309242002322D          

 67 70  0  0  1  0            999 V2000
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 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C([H])C(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O12/c26-10-18-20(31)21(32)22(33)24(36-18)37-23-19(30)17(29)11-34-25(23)35-16-8-13(7-15(28)9-16)2-1-12-3-5-14(27)6-4-12/h1-9,17-33H,10-11H2/b2-1+/t17-,18-,19+,20-,21+,22-,23-,24+,25+/m1/s1

> <INCHI_KEY>
KTSPZJPSJGQOIQ-YKULTYPDSA-N

> <FORMULA>
C25H30O12

> <MOLECULAR_WEIGHT>
522.503

> <EXACT_MASS>
522.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.3506779237057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.006177910666664746

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220791188373342

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602192972824067

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576692604

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
126.05070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lysidiside M

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001675
     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-20         0                                  
HETATM    1  H   UNK     0       8.002  -9.240   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       9.336 -11.550   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       9.336 -14.630   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       8.002 -16.940   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.001 -16.170   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0       8.002 -23.100   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       5.335 -23.100   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.334 -22.330   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.847 -26.697   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.538 -25.500   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       1.334 -26.950   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0       2.667 -27.720   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.437 -29.054   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.000 -24.640   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -0.000 -26.180   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.770 -27.514   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       2.667 -24.640   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0      -0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      -1.334 -22.330   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -4.001 -26.950   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -3.847 -28.710   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.935 -29.237   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      -1.334 -28.490   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      -0.293 -29.625   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      -5.335 -24.640   0.000  0.00  0.00           H+0
HETATM   52  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -6.668 -26.950   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0      -6.668 -22.330   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      -2.667 -24.640   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0      -2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0      -2.667 -20.020   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       2.667 -18.480   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       4.001 -14.630   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       4.001 -11.550   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   64                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   62                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   62                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   37                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31   33                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   29   34   35   37                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   33   23   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42   58                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48                                                            
CONECT   50   43   51   52   54                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   50   55   56   58                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   54   40   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   21   13   63                                                  
CONECT   63   62                                                            
CONECT   64    8   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    3   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

COMPND    NP0001675
HETATM    1  O1  UNL     1      -3.912   1.132  -3.384  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.995   1.425  -2.384  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.598   1.191  -1.013  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.685   1.482  -0.001  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.141   0.782   1.138  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.136  -0.553   0.808  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.263  -1.323   1.538  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.333  -2.018   0.525  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.268  -1.246   0.158  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.075  -1.512   0.305  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.559  -2.664   0.878  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.899  -2.926   1.022  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.406  -4.082   1.597  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.843  -1.993   0.575  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.409  -0.847   0.007  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.338   0.182  -0.487  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.623   0.075  -0.419  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.544   1.096  -0.909  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.129   2.254  -1.484  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.029   3.226  -1.951  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.370   2.972  -1.809  1.00  0.00           C  
HETATM   22  O6  UNL     1       9.288   3.909  -2.258  1.00  0.00           O  
HETATM   23  C17 UNL     1       8.805   1.808  -1.232  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.922   0.878  -0.786  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.043  -0.612  -0.125  1.00  0.00           C  
HETATM   26  O7  UNL     1      -2.185  -2.362  -0.530  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.052  -3.358  -0.190  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.839  -3.111   1.065  1.00  0.00           C  
HETATM   29  O8  UNL     1      -4.234  -4.382   1.545  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.055  -2.459   2.154  1.00  0.00           C  
HETATM   31  O9  UNL     1      -3.952  -2.005   3.120  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.549   1.181   1.491  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.511   1.679   2.812  1.00  0.00           O  
HETATM   34  C24 UNL     1      -5.099   2.274   0.631  1.00  0.00           C  
HETATM   35  O11 UNL     1      -4.742   3.538   1.096  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.776   2.104  -0.835  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.460   3.331  -1.436  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.629   1.595  -4.201  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.152   0.691  -2.513  1.00  0.00           H  
HETATM   40  H3  UNL     1      -2.591   2.432  -2.469  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.935   0.121  -0.949  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.423   0.955   1.941  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.681  -0.765   2.293  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.002  -2.961   0.992  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.883  -3.437   1.249  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.557  -4.041   2.610  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.910  -2.221   0.701  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.917   1.085  -0.936  1.00  0.00           H  
HETATM   49  H12 UNL     1       6.057  -0.831   0.031  1.00  0.00           H  
HETATM   50  H13 UNL     1       5.059   2.476  -1.606  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.645   4.130  -2.399  1.00  0.00           H  
HETATM   52  H15 UNL     1       9.669   3.918  -3.192  1.00  0.00           H  
HETATM   53  H16 UNL     1       9.893   1.670  -1.151  1.00  0.00           H  
HETATM   54  H17 UNL     1       8.278  -0.055  -0.323  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.690   0.316  -0.585  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.797  -3.460  -1.021  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.511  -4.340  -0.171  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.734  -2.483   0.857  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.103  -4.260   1.988  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.298  -3.151   2.611  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.723  -1.119   3.464  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.226   0.317   1.502  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.709   2.290   2.817  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.217   2.220   0.709  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.525   4.117   1.278  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.654   1.705  -1.414  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.144   4.019  -1.235  1.00  0.00           H  
CONECT    1    2   38
CONECT    2    3   39   40
CONECT    3    4   36   41
CONECT    4    5
CONECT    5    6   32   42
CONECT    6    7
CONECT    7    8   30   43
CONECT    8    9   26   44
CONECT    9   10
CONECT   10   11   11   25
CONECT   11   12   45
CONECT   12   13   14   14
CONECT   13   46
CONECT   14   15   47
CONECT   15   16   25   25
CONECT   16   17   17   48
CONECT   17   18   49
CONECT   18   19   19   24
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   23
CONECT   22   52
CONECT   23   24   24   53
CONECT   24   54
CONECT   25   55
CONECT   26   27
CONECT   27   28   56   57
CONECT   28   29   30   58
CONECT   29   59
CONECT   30   31   60
CONECT   31   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
END

NP0001675
     RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
   -3.9119    1.1320   -3.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949    1.4246   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    1.1913   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.4822   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.7822    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -0.5526    0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -1.3233    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -2.0177    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.2460    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.5119    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -2.6645    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.9258    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -4.0819    1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -1.9928    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -0.8472    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    0.1816   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    0.0749   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    1.0956   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2535   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295    3.2263   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3697    2.9721   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    3.9088   -2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046    1.8078   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221    0.8783   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.6120   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -2.3617   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -3.3581   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -3.1106    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -4.3817    1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.4590    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517   -2.0053    3.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.1811    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    1.6795    2.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    2.2739    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    3.5382    1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    2.1039   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    3.3311   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.5947   -4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    0.6913   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    2.4321   -2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    0.1214   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    0.9552    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -0.7652    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -2.9611    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -3.4370    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -4.0405    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -2.2213    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    1.0847   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568   -0.8308    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    2.4758   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    4.1297   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    3.9178   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8933    1.6698   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780   -0.0551   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.3158   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -3.4598   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -4.3403   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -2.4829    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035   -4.2598    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -3.1509    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -1.1189    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257    0.3171    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    2.2900    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170    2.2202    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    4.1169    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    1.7052   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    4.0189   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 15 25  2  0
  8 26  1  0
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  5 32  1  0
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 34 36  1  0
 36 37  1  0
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 30  7  1  0
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 24 18  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  5 42  1  0
  7 43  1  0
  8 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
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 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₁₂

Average Mass

522.5030 Da

Monoisotopic Mass

522.17373 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R)-4,5-dihydroxy-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

lysidiside M

CAS Registry Number

Not Available

SMILES

C1C(C(C(C(O1)OC2=CC(=CC(=C2)O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

InChI Identifier

InChI=1S/C25H30O12/c26-10-18-20(31)21(32)22(33)24(36-18)37-23-19(30)17(29)11-34-25(23)35-16-8-13(7-15(28)9-16)2-1-12-3-5-14(27)6-4-12/h1-9,17-33H,10-11H2/b2-1+/t17-,18-,19+,20-,21+,22-,23-,24+,25+/m1/s1

InChI Key

KTSPZJPSJGQOIQ-YKULTYPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500Mz, DMSO, simulated)	Rgf8b			2020-09-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Lysidice brevicalyx	LOTUS Database	35616633
Lysidice brevicalyx Wei	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Organic oxygen compound
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	-0.26	ALOGPS
logP	-0.0062	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.05 m³·mol⁻¹	ChemAxon
Polarizability	52.35 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	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

24637048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25155595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lysidiside M (NP0001675)

MOL for NP0001675 (Lysidiside M)

3D MOL for NP0001675 (Lysidiside M)

3D SDF for NP0001675 (Lysidiside M)

3D-SDF for NP0001675 (Lysidiside M)

PDB for NP0001675 (Lysidiside M)

3D PDB for NP0001675 (Lysidiside M)

SMILES for NP0001675 (Lysidiside M)

INCHI for NP0001675 (Lysidiside M)

Structure for NP0001675 (Lysidiside M)

3D Structure for NP0001675 (Lysidiside M)