NP-MRD: Showing NP-Card for Lysidiside L (NP0001671)

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Record Information

Version

1.0

Created at

2020-09-24 00:09:18 UTC

Updated at

2020-11-24 22:26:27 UTC

NP-MRD ID

NP0001671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lysidiside L

Description

Lysidiside L is found in Lysidice brevicalyx. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol.

Structure

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


  Mrv1652309242002092D          

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M  END

NP0001671
     RDKit          3D

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


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 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001671

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

> <INCHI_KEY>
LMKSVQINZMFLEW-GIVUBBDHSA-N

> <FORMULA>
C25H30O12

> <MOLECULAR_WEIGHT>
522.503

> <EXACT_MASS>
522.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.89427278771181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.006177910666664746

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220555098033893

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602117063539525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
126.05070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001671
     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       6.668 -11.550   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       8.002 -13.860   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.002 -16.940   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       6.668 -19.250   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.667 -18.480   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       6.668 -20.790   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0       6.668 -25.410   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.001 -25.410   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000 -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      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.448 -23.343   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.448 -24.397   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -4.001 -26.950   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      -5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -7.360 -29.866   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.977 -29.866   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      -9.336 -26.950   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0      -9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0     -10.106 -29.824   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -8.002 -24.640   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0     -10.669 -24.640   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      -6.668 -26.950   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      -7.360 -22.494   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.667 -20.020   0.000  0.00  0.00           H+0
HETATM   52  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -5.335 -20.020   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       0.000 -20.020   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0      -1.334 -17.710   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      -1.334 -22.330   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   61  H   UNK     0       2.104 -19.456   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0       2.667 -20.020   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       2.667 -16.940   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       2.667 -13.860   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   58                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   50                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34   46                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   42                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   38   43   44   46                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   42   32   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   26   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   23   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    NP0001671
HETATM    1  O1  UNL     1       8.375   5.033  -0.417  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.585   3.919  -0.094  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.347   3.717  -0.658  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.576   2.610  -0.329  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.019   1.686   0.563  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.258   0.507   0.950  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.074   0.178   0.509  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.305  -0.988   0.882  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.753  -1.922   1.778  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.968  -3.033   2.109  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.500  -3.945   3.036  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.744  -3.198   1.539  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.268  -2.268   0.630  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.002  -2.462   0.058  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.656  -1.682  -0.856  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.800  -1.141  -0.287  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.944  -1.789  -0.654  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.156  -1.448   0.146  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.564  -0.164   0.148  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.805   0.830   0.606  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.436   1.378   1.749  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.794   1.584   1.513  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.919   2.295   0.183  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.907   3.292   0.263  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.615   3.021  -0.072  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.732   3.871  -1.172  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.527   1.976  -0.322  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.321   2.615  -0.032  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.652  -3.293  -0.614  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.837  -4.020  -0.523  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.887  -3.611  -1.872  1.00  0.00           C  
HETATM   32  O11 UNL     1      -1.230  -4.827  -1.798  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.953  -2.452  -2.124  1.00  0.00           C  
HETATM   34  O12 UNL     1      -1.366  -1.634  -3.173  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.066  -1.190   0.331  1.00  0.00           C  
HETATM   36  C24 UNL     1       7.275   1.916   1.119  1.00  0.00           C  
HETATM   37  C25 UNL     1       8.054   2.995   0.814  1.00  0.00           C  
HETATM   38  H1  UNL     1       8.205   5.847   0.192  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.962   4.430  -1.371  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.616   2.522  -0.815  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.712  -0.166   1.673  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.639   0.878  -0.221  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.719  -1.805   2.238  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.046  -4.704   2.659  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.124  -4.051   1.783  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.039  -0.821  -1.168  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.205  -1.588  -1.735  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.983  -2.187  -0.061  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.886  -1.702   1.220  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.826   0.478   0.985  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.238   2.183   2.313  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.345   0.613   1.428  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.189   1.618  -0.635  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.549   3.239  -0.471  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.338   3.615   0.817  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.165   4.669  -1.006  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.602   1.723  -1.390  1.00  0.00           H  
HETATM   58  H21 UNL     1      -1.682   2.573  -0.782  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.043  -3.571   0.262  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.314  -4.067  -1.383  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.639  -3.639  -2.702  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.253  -4.717  -1.756  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.022  -2.898  -2.446  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.226  -0.703  -2.899  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.711  -0.437  -0.388  1.00  0.00           H  
HETATM   66  H29 UNL     1       7.663   1.189   1.843  1.00  0.00           H  
HETATM   67  H30 UNL     1       9.034   3.122   1.284  1.00  0.00           H  
CONECT    1    2   38
CONECT    2    3    3   37
CONECT    3    4   39
CONECT    4    5    5   40
CONECT    5    6   36
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9    9   35
CONECT    9   10   43
CONECT   10   11   12   12
CONECT   11   44
CONECT   12   13   45
CONECT   13   14   35   35
CONECT   14   15
CONECT   15   16   33   46
CONECT   16   17
CONECT   17   18   29   47
CONECT   18   19   48   49
CONECT   19   20
CONECT   20   21   27   50
CONECT   21   22
CONECT   22   23   51   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   28   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
CONECT   35   65
CONECT   36   37   37   66
CONECT   37   67
END

NP0001671
     RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
    8.3748    5.0330   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    3.9191   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475    3.7172   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.6099   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.6864    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    0.5073    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    0.1785    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -0.9875    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -1.9218    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -3.0330    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -3.9454    3.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -3.1978    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -2.2675    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -2.4615    0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -1.6819   -0.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8005   -1.1407   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -1.7887   -0.6540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1562   -1.4476    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.1638    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    0.8299    0.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4363    1.3780    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    1.5841    1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    2.2949    0.1831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9067    3.2923    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    3.0209   -0.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7319    3.8714   -1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    1.9756   -0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3211    2.6154   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -3.2928   -0.6137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8372   -4.0203   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -3.6106   -1.8717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2297   -4.8269   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525   -2.4525   -2.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3663   -1.6344   -3.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.1904    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.9157    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536    2.9950    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054    5.8468    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    4.4300   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    2.5220   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.1661    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8780   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189   -1.8055    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -4.7041    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -4.0514    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.8207   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.5880   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -2.1871   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -1.7022    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    0.4780    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378    2.1827    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    0.6132    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889    1.6176   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5487    3.2386   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    3.6149    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    4.6686   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.7235   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    2.5730   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -3.5708    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -4.0665   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -3.6393   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -4.7171   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -2.8978   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -0.7034   -2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -0.4369   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630    1.1894    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    3.1215    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 10 12  2  0
 12 13  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 13 35  2  0
  5 36  1  0
 36 37  2  0
 37  2  1  0
 35  8  1  0
 33 15  1  0
 27 20  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  6
 17 47  1  6
 18 48  1  0
 18 49  1  0
 20 50  1  1
 22 51  1  0
 22 52  1  0
 23 53  1  6
 24 54  1  0
 25 55  1  1
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 27 57  1  6
 28 58  1  0
 29 59  1  1
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 32 62  1  0
 33 63  1  6
 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-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

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

CAS Registry Number

Not Available

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

InChI Key

LMKSVQINZMFLEW-GIVUBBDHSA-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

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	-0.26	ALOGPS
logP	-0.0062	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-3.5	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	51.89 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

24636784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25155594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lysidiside L (NP0001671)

MOL for NP0001671 (Lysidiside L)

3D MOL for NP0001671 (Lysidiside L)

3D SDF for NP0001671 (Lysidiside L)

3D-SDF for NP0001671 (Lysidiside L)

PDB for NP0001671 (Lysidiside L)

3D PDB for NP0001671 (Lysidiside L)

SMILES for NP0001671 (Lysidiside L)

INCHI for NP0001671 (Lysidiside L)

Structure for NP0001671 (Lysidiside L)

3D Structure for NP0001671 (Lysidiside L)