NP-MRD: Showing NP-Card for geleganoside B (NP0040513)

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Record Information

Version

2.0

Created at

2021-06-20 22:39:19 UTC

Updated at

2021-06-30 00:14:28 UTC

NP-MRD ID

NP0040513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

geleganoside B

Provided By

JEOL Database JEOL Logo

Description

geleganoside B is found in Gelsemium elegans. geleganoside B was first documented in 2011 (Zhang, B-F., et al.). Based on a literature review very few articles have been published on Geleganoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100393D          

 51 54  0  0  0  0            999 V2000
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    3.3072    0.9119    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100393D          

 51 54  0  0  0  0            999 V2000
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   -1.2886   -4.2097   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.9162    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -1.8719    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 17 16  1  0  0  0  0
 10  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 11  1  0  0  0  0
 26 27  1  0  0  0  0
  9  7  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 22 24  1  0  0  0  0
 11 12  1  6  0  0  0
 15 16  1  0  0  0  0
 24 26  1  0  0  0  0
  9 35  1  6  0  0  0
 26 17  1  0  0  0  0
 10 36  1  6  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 23 47  1  0  0  0  0
 22 46  1  1  0  0  0
 17 41  1  1  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 19 42  1  6  0  0  0
 26 50  1  1  0  0  0
 27 51  1  0  0  0  0
 24 48  1  6  0  0  0
 25 49  1  0  0  0  0
 21 45  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  1  0  0  0
  5 34  1  6  0  0  0
  3 32  1  1  0  0  0
  2 31  1  1  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 12 37  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]3(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]4([H])OC(=O)[C@@]2([H])[C@]34[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O11/c1-4-8(18)12-7-6(13(22)26-12)14(24-3-16(4,7)23)27-15-11(21)10(20)9(19)5(2-17)25-15/h4-12,14-15,17-21,23H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10-,11+,12+,14+,15+,16-/m0/s1

> <INCHI_KEY>
KAEREVFDKQZLLX-IHDHHYFDSA-N

> <FORMULA>
C16H24O11

> <MOLECULAR_WEIGHT>
392.357

> <EXACT_MASS>
392.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21553677032588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,6S,7S,10R,11S)-5,7-dihydroxy-6-methyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undecan-2-one

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-3.5011143963333335

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960509922117502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17002306732267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601321573

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
81.68950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6S,7S,10R,11S)-5,7-dihydroxy-6-methyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1126    0.0890   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.9119    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587    2.4242    0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6048    2.8358   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    2.6951   -0.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4219    3.7964   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    3.4382    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    4.1914    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    2.0294   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3002    1.4708   -0.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7900    0.6285    0.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5197   -0.7519    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.0460    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    1.0009    1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    1.2426    0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2296   -0.0014   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.7880    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5255   -0.3991    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -0.5847   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2829   -0.1312   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -0.8084   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.0435   -1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8054   -2.1771   -2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -2.5143   -1.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1033   -3.9168   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -2.2642    0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5672   -2.6354    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -0.9826   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.3364   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    0.2666   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    0.6936    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    2.9765    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    3.8047   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    2.9341   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    2.0761   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.8914   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -1.2726    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    0.3741    2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.0573    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    1.7631    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -0.6714    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    0.0765   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.3135   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    0.9398   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -0.6693    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -2.6993   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -3.0992   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -2.0196   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -4.2097   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.9162    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -1.8719    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 11 10  1  0
 18 19  1  0
 19 22  1  0
 17 16  1  0
 10  5  1  0
  5  3  1  0
  3  2  1  0
  2 11  1  0
 26 27  1  0
  9  7  1  0
 24 25  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
 20 21  1  0
  2  1  1  0
 22 24  1  0
 11 12  1  6
 15 16  1  0
 24 26  1  0
  9 35  1  6
 26 17  1  0
 10 36  1  6
 17 18  1  0
  3  4  1  0
 22 23  1  0
 19 20  1  0
 23 47  1  0
 22 46  1  1
 17 41  1  1
 20 43  1  0
 20 44  1  0
 19 42  1  6
 26 50  1  1
 27 51  1  0
 24 48  1  6
 25 49  1  0
 21 45  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  1
  5 34  1  6
  3 32  1  1
  2 31  1  1
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 37  1  0
  4 33  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.113   0.089  -0.315  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.307   0.912   0.698  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.359   2.424   0.424  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.605   2.836  -0.112  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.198   2.695  -0.550  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.422   3.796  -0.069  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.115   3.438   0.082  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.747   4.191   0.502  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.098   2.029  -0.368  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.300   1.471  -0.518  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.790   0.629   0.666  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.520  -0.752   0.414  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.071   1.046   1.962  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.351   1.001   1.879  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.954   1.243   0.609  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.230  -0.001  -0.038  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.198  -0.788   0.652  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.526  -0.399   0.304  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.831  -0.585  -1.094  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.283  -0.131  -1.297  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.150  -0.808  -0.385  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.630  -2.043  -1.532  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.805  -2.177  -2.947  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.221  -2.514  -1.172  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.103  -3.917  -1.470  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.932  -2.264   0.307  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.567  -2.635   0.574  0.00  0.00           O+0
HETATM   28  H   UNK     0       4.022  -0.983  -0.110  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.178   0.336  -0.256  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.783   0.267  -1.343  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.723   0.694   1.690  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.217   2.977   1.361  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.576   3.805  -0.217  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.543   2.934  -1.562  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.574   2.076  -1.356  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.388   0.891  -1.446  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.933  -1.273   1.130  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.356   0.374   2.779  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.344   2.057   2.279  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.903   1.763   0.786  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.082  -0.671   1.735  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.195   0.077  -1.696  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.632  -0.314  -2.317  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.375   0.940  -1.087  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.758  -0.669   0.498  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.365  -2.699  -1.049  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.545  -3.099  -3.147  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.475  -2.020  -1.807  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.289  -4.210  -1.013  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.570  -2.916   0.915  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.016  -1.872   0.283  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3   11    1   31                                             
CONECT    3    5    2    4   32                                             
CONECT    4    3   33                                                       
CONECT    5   10    3    6   34                                             
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10   15    7   35                                             
CONECT   10    9   11    5   36                                             
CONECT   11   13   10    2   12                                             
CONECT   12   11   37                                                       
CONECT   13   11   14   38   39                                             
CONECT   14   13   15                                                       
CONECT   15   14    9   16   40                                             
CONECT   16   17   15                                                       
CONECT   17   16   26   18   41                                             
CONECT   18   19   17                                                       
CONECT   19   18   22   20   42                                             
CONECT   20   21   19   43   44                                             
CONECT   21   20   45                                                       
CONECT   22   19   24   23   46                                             
CONECT   23   22   47                                                       
CONECT   24   25   22   26   48                                             
CONECT   25   24   49                                                       
CONECT   26   27   24   17   50                                             
CONECT   27   26   51                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    4.1126    0.0890   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    0.9119    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587    2.4242    0.4237 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6048    2.8358   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    2.6951   -0.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4219    3.7964   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    3.4382    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    4.1914    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    2.0294   -0.3678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3002    1.4708   -0.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7900    0.6285    0.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5197   -0.7519    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    1.0460    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    1.0009    1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    1.2426    0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2296   -0.0014   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.7880    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5255   -0.3991    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -0.5847   -1.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2829   -0.1312   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -0.8084   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -2.0435   -1.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8054   -2.1771   -2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -2.5143   -1.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1033   -3.9168   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -2.2642    0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5672   -2.6354    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220   -0.9826   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.3364   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    0.2666   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    0.6936    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    2.9765    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    3.8047   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    2.9341   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    2.0761   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.8914   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -1.2726    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    0.3741    2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    2.0573    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    1.7631    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -0.6714    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    0.0765   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6324   -0.3135   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    0.9398   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -0.6693    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -2.6993   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -3.0992   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -2.0196   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -4.2097   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -2.9162    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -1.8719    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  9  1  0
 11 10  1  0
 18 19  1  0
 19 22  1  0
 17 16  1  0
 10  5  1  0
  5  3  1  0
  3  2  1  0
  2 11  1  0
 26 27  1  0
  9  7  1  0
 24 25  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
 20 21  1  0
  2  1  1  0
 22 24  1  0
 11 12  1  6
 15 16  1  0
 24 26  1  0
  9 35  1  6
 26 17  1  0
 10 36  1  6
 17 18  1  0
  3  4  1  0
 22 23  1  0
 19 20  1  0
 23 47  1  0
 22 46  1  1
 17 41  1  1
 20 43  1  0
 20 44  1  0
 19 42  1  6
 26 50  1  1
 27 51  1  0
 24 48  1  6
 25 49  1  0
 21 45  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  1
  5 34  1  6
  3 32  1  1
  2 31  1  1
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 37  1  0
  4 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₁₁

Average Mass

392.3570 Da

Monoisotopic Mass

392.13186 Da

IUPAC Name

(1S,4R,5R,6S,7S,10R,11S)-5,7-dihydroxy-6-methyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undecan-2-one

Traditional Name

(1S,4R,5R,6S,7S,10R,11S)-5,7-dihydroxy-6-methyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0^{4,11}]undecan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]3(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]4([H])OC(=O)[C@@]2([H])[C@]34[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H24O11/c1-4-8(18)12-7-6(13(22)26-12)14(24-3-16(4,7)23)27-15-11(21)10(20)9(19)5(2-17)25-15/h4-12,14-15,17-21,23H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10-,11+,12+,14+,15+,16-/m0/s1

InChI Key

KAEREVFDKQZLLX-IHDHHYFDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Gelsemium elegans	JEOL database	Zhang, B-F., et al, Phytochem. 72, 916 (2011)

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	-2	ALOGPS
logP	-3.5	ChemAxon
logS	0.03	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.69 m³·mol⁻¹	ChemAxon
Polarizability	36.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101798873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, B-F., et al. (2011). Zhang, B-F., et al, Phytochem. 72, 916 (2011). Phytochem..

Showing NP-Card for geleganoside B (NP0040513)

MOL for NP0040513 (geleganoside B)

3D MOL for NP0040513 (geleganoside B)

3D SDF for NP0040513 (geleganoside B)

3D-SDF for NP0040513 (geleganoside B)

PDB for NP0040513 (geleganoside B)

3D PDB for NP0040513 (geleganoside B)

SMILES for NP0040513 (geleganoside B)

INCHI for NP0040513 (geleganoside B)

Structure for NP0040513 (geleganoside B)

3D Structure for NP0040513 (geleganoside B)