NP-MRD: Showing NP-Card for hellebrigenol-3-O-sulfite (NP0035216)

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Record Information

Version

2.0

Created at

2021-06-20 18:43:26 UTC

Updated at

2021-06-30 00:06:04 UTC

NP-MRD ID

NP0035216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hellebrigenol-3-O-sulfite

Provided By

JEOL Database JEOL Logo

Description

hellebrigenol-3-O-sulfite is found in Bufo melanosticus. hellebrigenol-3-O-sulfite was first documented in 2010 (Gao, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120433D          

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M  END

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M  END


  Mrv1652306202120433D          

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   -0.9018   -2.2909    2.8414 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4901   -3.1080    4.0855 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9022   -2.7634    4.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2554   -3.7001    5.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -3.2157    7.1742 S   0  0  2  0  0  6  0  0  0  0  0  0
   -0.1627   -2.7567    7.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.3977    7.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2672   -4.0003    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    1.0563   -0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5431    1.3888   -0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0332    2.1246   -2.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2314    2.0269   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7398    2.0323   -3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])OC(=O)C([H])=C3[H])C([H])([H])C([H])([H])[C@]12O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O9S/c1-21-8-5-18-19(24(21,28)11-7-17(21)15-2-3-20(26)32-13-15)6-10-23(27)12-16(33-34(29,30)31)4-9-22(18,23)14-25/h2-3,13,16-19,25,27-28H,4-12,14H2,1H3,(H,29,30,31)/t16-,17+,18-,19-,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
MGPQGNBMLAFGGK-FQKBKGCQSA-N

> <FORMULA>
C24H34O9S

> <MOLECULAR_WEIGHT>
498.59

> <EXACT_MASS>
498.192353849

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72260478647877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,5S,7S,10S,11S,14S,15R)-7,11-dihydroxy-2-(hydroxymethyl)-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.0440952753217634

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.134382921463661

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5813805578084397

> <JCHEM_PKA_STRONGEST_BASIC>
0.2751374591770952

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
121.73969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,7S,10S,11S,14S,15R)-7,11-dihydroxy-2-(hydroxymethyl)-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.2022    0.6785   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.5765   -1.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4051   -0.9035   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -1.8399   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.3865    0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5500    0.0616    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -0.8300    3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -2.2909    2.8414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1344   -2.8490    2.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -3.1080    4.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -2.7634    4.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2554   -3.7001    5.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1636   -2.3882    1.6967 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23 25  1  0
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 27  2  1  0
  8  7  1  0
 12 13  1  0
  7  6  1  0
  9 10  1  6
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 20 21  1  6
 11  9  1  0
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  2  3  1  0
 31 33  1  0
  3  4  1  0
 33 34  1  0
 34 28  2  0
  2 23  1  0
 14 13  1  6
 18 12  1  0
 14 17  1  0
 18 19  1  0
 21 22  1  0
 12 11  1  0
 31 32  2  0
 20  5  1  0
 14 15  2  0
  9  8  1  0
 14 16  2  0
 18 53  1  0
 18 54  1  0
 12 51  1  1
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 19 55  1  0
 19 56  1  0
  8 46  1  0
  8 47  1  0
  7 44  1  0
  7 45  1  0
  5 42  1  6
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  3 39  1  0
  4 40  1  0
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  1 35  1  0
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  1 37  1  0
 24 60  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 17 52  1  0
 22 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.202   0.679  -0.920  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.710   0.577  -1.292  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.405  -0.904  -1.661  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.280  -1.840  -0.458  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.156  -1.387   0.502  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.454   0.060   0.987  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.550   0.062   2.070  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.181  -0.830   3.251  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.902  -2.291   2.841  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.134  -2.849   2.369  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.490  -3.108   4.085  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.902  -2.763   4.615  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.255  -3.700   5.628  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.179  -3.216   7.174  0.00  0.00           S+0
HETATM   15  O   UNK     0      -0.163  -2.757   7.448  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.342  -2.398   7.432  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.416  -4.594   7.970  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.958  -2.837   3.515  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.567  -2.013   2.288  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.164  -2.388   1.697  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.242  -3.855   1.163  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.267  -4.000   0.183  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.736   1.056  -0.175  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.201   2.295   0.377  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.543   1.389  -0.967  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.033   2.125  -2.200  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.329   1.478  -2.542  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.337   2.483  -3.076  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.717   3.646  -2.308  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.597   4.530  -2.789  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.204   4.351  -4.120  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.007   5.172  -4.551  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.830   3.243  -4.830  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.903   2.343  -4.283  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.495  -0.060  -0.171  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.469   1.659  -0.517  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.837   0.490  -1.793  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.185  -1.285  -2.332  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.469  -0.973  -2.231  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.069  -2.833  -0.863  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.240  -1.918   0.057  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.759  -1.345  -0.105  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.446   0.444   1.486  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.705   1.077   2.453  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.511  -0.265   1.668  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.319  -0.387   3.761  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.014  -0.799   3.966  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.801  -2.767   3.076  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.554  -4.184   3.875  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.231  -2.968   4.885  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.904  -1.748   5.029  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.355  -4.843   7.868  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.149  -3.881   3.240  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.914  -2.473   3.911  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.346  -2.128   1.524  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.597  -0.958   2.579  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.482  -4.564   1.959  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.704  -4.204   0.737  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.899  -3.721  -0.672  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.535   2.609   1.013  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.091   0.493  -1.276  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.231   2.027  -0.402  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.054   3.194  -1.978  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.740   2.032  -3.033  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.124   0.793  -3.379  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.291   3.792  -1.321  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.904   5.405  -2.232  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.722   1.534  -4.978  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   27    1    3   23                                             
CONECT    3    2    4   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    6    4   20   42                                             
CONECT    6    7    5   23   43                                             
CONECT    7    8    6   44   45                                             
CONECT    8    7    9   46   47                                             
CONECT    9   10   11   20    8                                             
CONECT   10    9   48                                                       
CONECT   11    9   12   49   50                                             
CONECT   12   13   18   11   51                                             
CONECT   13   12   14                                                       
CONECT   14   13   17   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   52                                                       
CONECT   18   12   19   53   54                                             
CONECT   19   20   18   55   56                                             
CONECT   20   21   19    9    5                                             
CONECT   21   20   22   57   58                                             
CONECT   22   21   59                                                       
CONECT   23   25   24    6    2                                             
CONECT   24   23   60                                                       
CONECT   25   23   26   61   62                                             
CONECT   26   25   27   63   64                                             
CONECT   27   26    2   28   65                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30   66                                                  
CONECT   30   29   31   67                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28   68                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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    0.9022   -2.7634    4.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1627   -2.7567    7.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 52  1  0
 22 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₉S

Average Mass

498.5900 Da

Monoisotopic Mass

498.19235 Da

IUPAC Name

[(1S,2R,5S,7S,10S,11S,14S,15R)-7,11-dihydroxy-2-(hydroxymethyl)-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,5S,7S,10S,11S,14S,15R)-7,11-dihydroxy-2-(hydroxymethyl)-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]1([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])OC(=O)C([H])=C3[H])C([H])([H])C([H])([H])[C@]12O[H]

InChI Identifier

InChI=1S/C24H34O9S/c1-21-8-5-18-19(24(21,28)11-7-17(21)15-2-3-20(26)32-13-15)6-10-23(27)12-16(33-34(29,30)31)4-9-22(18,23)14-25/h2-3,13,16-19,25,27-28H,4-12,14H2,1H3,(H,29,30,31)/t16-,17+,18-,19-,21+,22-,23-,24-/m0/s1

InChI Key

MGPQGNBMLAFGGK-FQKBKGCQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Duttaphrynus melanostictus	JEOL database	Gao, H., et al, J. Nat. Prod. 73, 603 (2010)

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	-0.08	ALOGPS
logP	-1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.74 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Gao, H., et al. (2010). Gao, H., et al, J. Nat. Prod. 73, 603 (2010). J. Nat. Prod..

Showing NP-Card for hellebrigenol-3-O-sulfite (NP0035216)

MOL for NP0035216 (hellebrigenol-3-O-sulfite)

3D MOL for NP0035216 (hellebrigenol-3-O-sulfite)

3D SDF for NP0035216 (hellebrigenol-3-O-sulfite)

3D-SDF for NP0035216 (hellebrigenol-3-O-sulfite)

PDB for NP0035216 (hellebrigenol-3-O-sulfite)

3D PDB for NP0035216 (hellebrigenol-3-O-sulfite)

SMILES for NP0035216 (hellebrigenol-3-O-sulfite)

INCHI for NP0035216 (hellebrigenol-3-O-sulfite)

Structure for NP0035216 (hellebrigenol-3-O-sulfite)

3D Structure for NP0035216 (hellebrigenol-3-O-sulfite)