NP-MRD: Showing NP-Card for bafoudiosbulbin H (NP0042178)

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Record Information

Version

2.0

Created at

2021-06-20 23:54:24 UTC

Updated at

2021-06-30 00:17:07 UTC

NP-MRD ID

NP0042178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bafoudiosbulbin H

Provided By

JEOL Database JEOL Logo

Description

bafoudiosbulbin H is found in Dioscorea bulbifera L. var sativa. bafoudiosbulbin H was first documented in 2013 (Teponno, R. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101543D          

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M  END

     RDKit          3D

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  Mrv1652306212101543D          

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  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  2  0  0  0  0
 28  5  1  0  0  0  0
 23 21  1  0  0  0  0
 20 21  1  1  0  0  0
 20 19  1  0  0  0  0
 21 22  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  7 33  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 24 42  1  6  0  0  0
 26 45  1  1  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 17 37  1  0  0  0  0
 12 36  1  0  0  0  0
 10 35  1  0  0  0  0
  9 34  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C(=O)O[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@]11C([H])([H])OC(=O)[C@@]3([H])C([H])([H])[C@]4([H])OC(=O)[C@@]3(C([H])([H])C2([H])[H])[C@@]1([H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c21-15-12-5-11-6-14-18(9-26-15)7-13(10-1-4-25-8-10)28-17(23)20(18,24)3-2-19(12,14)16(22)27-11/h1,4,8,11-14,24H,2-3,5-7,9H2/t11-,12+,13-,14-,18+,19+,20+/m0/s1

> <INCHI_KEY>
SXYSVNARTZPMJG-ZPQCGOMRSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6708067567447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,6S,9S,12R,14S,18S)-3-(furan-3-yl)-6-hydroxy-4,11,16-trioxapentacyclo[10.5.2.0^{1,6}.0^{9,14}.0^{9,18}]nonadecane-5,10,15-trione

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7020308953333332

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932695866666698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885723102423744

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000002

> <JCHEM_REFRACTIVITY>
89.49229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,9S,12R,14S,18S)-3-(furan-3-yl)-6-hydroxy-4,11,16-trioxapentacyclo[10.5.2.0^{1,6}.0^{9,14}.0^{9,18}]nonadecane-5,10,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.7367   -0.5488    2.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.2083    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.8213    0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -0.2193   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.0844   -1.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5333    0.2259   -2.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.2888   -3.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299    0.4367   -5.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.5956   -6.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0216   -7.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.3645   -7.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.6103   -5.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -0.8484   -3.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.3943   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -1.9619   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4136   -1.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2637   -2.4759   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.7869    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.6327    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.7205    0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9473    1.8486    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    1.6927    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    3.0844    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.0912    0.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8413    2.2635    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.8787    1.6544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0067    2.4626   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.0470   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1355    0.7335   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.8653   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.5613   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.1569   -3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.1678   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -1.6597   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -0.3338   -8.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    2.6519   -5.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -3.3131   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -2.2172    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.6174   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -0.9233    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -0.5160    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    4.1279    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    2.7527    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    2.2066    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.8499    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    3.0735   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.4728   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    1.1215   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  6
 16 14  1  0
 24 23  1  0
 13  7  1  0
 26  2  1  0
  7  6  1  0
 16 17  1  6
 19 18  1  0
 28 48  1  6
 28 27  1  0
  7  8  1  0
  8 12  2  0
 18 16  1  0
 27 24  1  0
  5 16  1  0
 20 26  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
 26 25  1  0
  5  4  1  0
 28 20  1  0
 14 15  2  0
 24 25  1  0
  4  3  1  0
  2  3  1  0
 13 14  1  0
  2  1  2  0
 28  5  1  0
 23 21  1  0
 20 21  1  1
 20 19  1  0
 21 22  2  0
 19 40  1  0
 19 41  1  0
 18 38  1  0
 18 39  1  0
  7 33  1  1
  6 31  1  0
  6 32  1  0
 27 46  1  0
 27 47  1  0
 24 42  1  6
 26 45  1  1
 25 43  1  0
 25 44  1  0
 17 37  1  0
 12 36  1  0
 10 35  1  0
  9 34  1  0
  4 29  1  0
  4 30  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  O   UNK     0       2.737  -0.549   2.765  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.235  -0.208   1.697  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.589  -0.821   0.557  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.601  -0.219  -0.744  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.222  -0.084  -1.448  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.533   0.226  -2.936  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.277   0.289  -3.799  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.630   0.437  -5.248  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.964  -0.596  -6.173  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.219   0.022  -7.374  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.068   1.365  -7.256  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.706   1.610  -5.972  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.580  -0.848  -3.616  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.788  -1.394  -2.398  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.849  -1.962  -2.153  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.411  -1.414  -1.417  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.264  -2.476  -1.880  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.075  -1.787   0.001  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.726  -0.633   0.763  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.008   0.721   0.677  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.947   1.849   1.112  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.091   1.693   1.508  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.369   3.084   1.010  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.990   3.091   0.537  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.841   2.264   1.498  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.194   0.879   1.654  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.007   2.463  -0.856  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.381   1.047  -0.787  0.00  0.00           C+0
HETATM   29  H   UNK     0       3.135   0.734  -0.682  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.256  -0.865  -1.342  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.191  -0.561  -3.333  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.104   1.157  -3.039  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.319   1.168  -3.523  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.006  -1.660  -5.983  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.502  -0.334  -8.355  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.542   2.652  -5.732  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.768  -3.313  -1.791  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.741  -2.217   0.589  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.792  -2.617  -0.049  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.863  -0.923   1.812  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.741  -0.516   0.359  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.339   4.128   0.500  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.860   2.753   2.481  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.879   2.207   1.152  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.753   0.850   2.665  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.398   3.074  -1.535  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.023   2.473  -1.256  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.569   1.121  -1.335  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   26    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    5    3   29   30                                             
CONECT    5    6   16    4   28                                             
CONECT    6    5    7   31   32                                             
CONECT    7   13    6    8   33                                             
CONECT    8    7   12    9                                                  
CONECT    9   10    8   34                                                  
CONECT   10   11    9   35                                                  
CONECT   11   12   10                                                       
CONECT   12    8   11   36                                                  
CONECT   13    7   14                                                       
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18    5                                             
CONECT   17   16   37                                                       
CONECT   18   19   16   38   39                                             
CONECT   19   18   20   40   41                                             
CONECT   20   26   28   21   19                                             
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   23   27   25   42                                             
CONECT   25   26   24   43   44                                             
CONECT   26    2   20   25   45                                             
CONECT   27   28   24   46   47                                             
CONECT   28   48   27   20    5                                             
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

RDKit          3D

48 53  0  0  0  0  0  0  0  0999 V2000
    2.7367   -0.5488    2.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.2083    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.8213    0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -0.2193   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.0844   -1.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5333    0.2259   -2.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.2888   -3.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6299    0.4367   -5.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.5956   -6.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0216   -7.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    1.3645   -7.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    1.6103   -5.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -0.8484   -3.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.3943   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -1.9619   -2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.4136   -1.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2637   -2.4759   -1.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.7869    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.6327    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.7205    0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9473    1.8486    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914    1.6927    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    3.0844    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.0912    0.5370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8413    2.2635    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.8787    1.6544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0067    2.4626   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.0470   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1355    0.7335   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.8653   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.5613   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    1.1569   -3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    1.1678   -3.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -1.6597   -5.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -0.3338   -8.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    2.6519   -5.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -3.3131   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -2.2172    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.6174   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -0.9233    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -0.5160    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    4.1279    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    2.7527    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    2.2066    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.8499    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    3.0735   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.4728   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    1.1215   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  6
 16 14  1  0
 24 23  1  0
 13  7  1  0
 26  2  1  0
  7  6  1  0
 16 17  1  6
 19 18  1  0
 28 48  1  6
 28 27  1  0
  7  8  1  0
  8 12  2  0
 18 16  1  0
 27 24  1  0
  5 16  1  0
 20 26  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
 26 25  1  0
  5  4  1  0
 28 20  1  0
 14 15  2  0
 24 25  1  0
  4  3  1  0
  2  3  1  0
 13 14  1  0
  2  1  2  0
 28  5  1  0
 23 21  1  0
 20 21  1  1
 20 19  1  0
 21 22  2  0
 19 40  1  0
 19 41  1  0
 18 38  1  0
 18 39  1  0
  7 33  1  1
  6 31  1  0
  6 32  1  0
 27 46  1  0
 27 47  1  0
 24 42  1  6
 26 45  1  1
 25 43  1  0
 25 44  1  0
 17 37  1  0
 12 36  1  0
 10 35  1  0
  9 34  1  0
  4 29  1  0
  4 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Mass

388.3720 Da

Monoisotopic Mass

388.11582 Da

IUPAC Name

(1S,3S,6S,9S,12R,14S,18S)-3-(furan-3-yl)-6-hydroxy-4,11,16-trioxapentacyclo[10.5.2.0^{1,6}.0^{9,14}.0^{9,18}]nonadecane-5,10,15-trione

Traditional Name

(1S,3S,6S,9S,12R,14S,18S)-3-(furan-3-yl)-6-hydroxy-4,11,16-trioxapentacyclo[10.5.2.0^{1,6}.0^{9,14}.0^{9,18}]nonadecane-5,10,15-trione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C(=O)O[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@]11C([H])([H])OC(=O)[C@@]3([H])C([H])([H])[C@]4([H])OC(=O)[C@@]3(C([H])([H])C2([H])[H])[C@@]1([H])C4([H])[H]

InChI Identifier

InChI=1S/C20H20O8/c21-15-12-5-11-6-14-18(9-26-15)7-13(10-1-4-25-8-10)28-17(23)20(18,24)3-2-19(12,14)16(22)27-11/h1,4,8,11-14,24H,2-3,5-7,9H2/t11-,12+,13-,14-,18+,19+,20+/m0/s1

InChI Key

SXYSVNARTZPMJG-ZPQCGOMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Dioscorea bulbifera L. var sativa	JEOL database	Teponno, R. B., et al, Phytochem. Lett. 6, 310 (2013)

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	0.73	ALOGPS
logP	0.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.49 m³·mol⁻¹	ChemAxon
Polarizability	36.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Teponno, R. B., et al. (2013). Teponno, R. B., et al, Phytochem. Lett. 6, 310 (2013) . Phytochem..

Showing NP-Card for bafoudiosbulbin H (NP0042178)

MOL for NP0042178 (bafoudiosbulbin H)

3D MOL for NP0042178 (bafoudiosbulbin H)

3D SDF for NP0042178 (bafoudiosbulbin H)

3D-SDF for NP0042178 (bafoudiosbulbin H)

PDB for NP0042178 (bafoudiosbulbin H)

3D PDB for NP0042178 (bafoudiosbulbin H)

SMILES for NP0042178 (bafoudiosbulbin H)

INCHI for NP0042178 (bafoudiosbulbin H)

Structure for NP0042178 (bafoudiosbulbin H)

3D Structure for NP0042178 (bafoudiosbulbin H)