NP-MRD: Showing NP-Card for 8-gingerol (NP0036908)

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Record Information

Version

2.0

Created at

2021-06-20 19:57:34 UTC

Updated at

2021-08-20 00:00:34 UTC

NP-MRD ID

NP0036908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-gingerol

Provided By

JEOL Database JEOL Logo

Description

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one is also known as (8)-gingerol. 8-gingerol is found in Aframomum melegueta and Zingiber officinale. 8-gingerol was first documented in 2012 (Groblacher, B., et al.). Based on a literature review very few articles have been published on (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202121573D          

 53 53  0  0  0  0            999 V2000
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   -0.4292   -0.5242   -3.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7076   -0.7697   -2.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7542   -2.2356   -1.7839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9236   -2.5522   -0.8468 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7921   -1.8886    0.5263 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652306202121573D          

 53 53  0  0  0  0            999 V2000
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   -0.3241   -2.1415    5.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.3607    6.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    0.0478    5.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.9062    5.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    1.5810    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    1.7453    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -0.1112   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -2.7964    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -2.4130    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.3900    3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -1.2153    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 23  2  0  0  0  0
  8  7  1  0  0  0  0
 23 20  1  0  0  0  0
  7  6  1  0  0  0  0
 20 18  2  0  0  0  0
  6  5  1  0  0  0  0
 15 14  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  2  0  0  0  0
 20 21  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
  8  9  1  0  0  0  0
 16 15  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  0  0  0  0
 10  8  1  0  0  0  0
  2  1  1  0  0  0  0
 17 48  1  0  0  0  0
 16 47  1  0  0  0  0
 23 53  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
  8 39  1  6  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
 19 49  1  0  0  0  0
  9 40  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
BCIWKKMTBRYQJU-INIZCTEOSA-N

> <FORMULA>
C19H30O4

> <MOLECULAR_WEIGHT>
322.445

> <EXACT_MASS>
322.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49373568408484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.505657140666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081609827901392

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119685892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761472257074294

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
92.3112

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -0.4969    0.9359   -3.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.5242   -3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.7697   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.2356   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -2.5522   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.8886    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -2.3049    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -1.6062    2.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1318   -1.8817    3.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.1069    3.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.2235    4.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.5209    5.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -1.2514    5.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.0307    5.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.1654    3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.0021    3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.0996    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.3606    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.4733   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.4797    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -1.1464    1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.9747    2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.5737    3.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.2492   -4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    1.5843   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    1.0892   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.1475   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.8140   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.1206   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.4927   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.5098   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -2.8694   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.6401   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -2.2505   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -2.1641    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.7987    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -3.3934    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -2.0748    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.5212    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.3300    4.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.1007    3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -3.1240    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.1415    5.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.3607    6.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    0.0478    5.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.9062    5.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    1.5810    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    1.7453    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -0.1112   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -2.7964    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -2.4130    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.3900    3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -1.2153    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 23  2  0
  8  7  1  0
 23 20  1  0
  7  6  1  0
 20 18  2  0
  6  5  1  0
 15 14  1  0
  5  4  1  0
 17 16  2  0
 20 21  1  0
 14 13  1  0
 18 19  1  0
 11 12  2  0
 13 11  1  0
  8  9  1  0
 16 15  1  0
  4  3  1  0
 11 10  1  0
 21 22  1  0
 18 17  1  0
  3  2  1  0
 10  8  1  0
  2  1  1  0
 17 48  1  0
 16 47  1  0
 23 53  1  0
 14 45  1  0
 14 46  1  0
 13 43  1  0
 13 44  1  0
 10 41  1  0
 10 42  1  0
  8 39  1  6
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
 19 49  1  0
  9 40  1  0
  3 29  1  0
  3 30  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  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      -0.497   0.936  -3.631  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.429  -0.524  -3.213  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.708  -0.770  -2.220  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.754  -2.236  -1.784  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.924  -2.552  -0.847  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.792  -1.889   0.526  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.935  -2.305   1.456  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.890  -1.606   2.820  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.132  -1.882   3.476  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.748  -2.107   3.705  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.579  -1.224   4.928  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.496  -0.521   5.358  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.231  -1.251   5.618  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.550   0.031   5.348  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.966   0.165   3.901  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.243   1.002   3.037  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.598   1.100   1.693  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.673   0.361   1.218  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.998   0.473  -0.106  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.413  -0.480   2.056  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.442  -1.146   1.442  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.250  -1.975   2.270  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.054  -0.574   3.401  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.434   1.249  -4.114  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.671   1.584  -2.767  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.316   1.089  -4.341  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.287  -1.147  -4.104  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.386  -0.814  -2.764  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.569  -0.121  -1.349  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.663  -0.493  -2.681  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.191  -2.510  -1.299  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.848  -2.869  -2.675  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.970  -3.640  -0.713  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.867  -2.251  -1.319  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.827  -2.164   0.963  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.803  -0.799   0.418  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.931  -3.393   1.598  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.894  -2.075   0.973  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.831  -0.521   2.672  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.137  -1.330   4.286  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.804  -2.101   3.155  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.942  -3.124   4.063  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.324  -2.142   5.302  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.416  -1.361   6.693  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.451   0.048   5.974  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.041   0.906   5.646  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.603   1.581   3.404  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.041   1.745   1.020  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.772  -0.111  -0.227  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.665  -2.796   2.696  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.032  -2.413   1.642  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.742  -1.390   3.055  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.602  -1.215   4.085  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    4    2   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    6    4   33   34                                             
CONECT    6    7    5   35   36                                             
CONECT    7    8    6   37   38                                             
CONECT    8    7    9   10   39                                             
CONECT    9    8   40                                                       
CONECT   10   11    8   41   42                                             
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11   43   44                                             
CONECT   14   15   13   45   46                                             
CONECT   15   23   14   16                                                  
CONECT   16   17   15   47                                                  
CONECT   17   16   18   48                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18   49                                                       
CONECT   20   23   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   50   51   52                                             
CONECT   23   15   20   53                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

RDKit          3D

53 53  0  0  0  0  0  0  0  0999 V2000
   -0.4969    0.9359   -3.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.5242   -3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -0.7697   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.2356   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -2.5522   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.8886    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -2.3049    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -1.6062    2.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1318   -1.8817    3.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.1069    3.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.2235    4.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.5209    5.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -1.2514    5.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.0307    5.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.1654    3.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.0021    3.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.0996    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    0.3606    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.4733   -0.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.4797    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -1.1464    1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.9747    2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.5737    3.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    1.2492   -4.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    1.5843   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    1.0892   -4.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.1475   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.8140   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.1206   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.4927   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.5098   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -2.8694   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.6401   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -2.2505   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265   -2.1641    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.7987    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -3.3934    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -2.0748    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.5212    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.3300    4.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.1007    3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -3.1240    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.1415    5.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.3607    6.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    0.0478    5.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.9062    5.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    1.5810    3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    1.7453    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -0.1112   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -2.7964    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -2.4130    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.3900    3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -1.2153    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 23  2  0
  8  7  1  0
 23 20  1  0
  7  6  1  0
 20 18  2  0
  6  5  1  0
 15 14  1  0
  5  4  1  0
 17 16  2  0
 20 21  1  0
 14 13  1  0
 18 19  1  0
 11 12  2  0
 13 11  1  0
  8  9  1  0
 16 15  1  0
  4  3  1  0
 11 10  1  0
 21 22  1  0
 18 17  1  0
  3  2  1  0
 10  8  1  0
  2  1  1  0
 17 48  1  0
 16 47  1  0
 23 53  1  0
 14 45  1  0
 14 46  1  0
 13 43  1  0
 13 44  1  0
 10 41  1  0
 10 42  1  0
  8 39  1  6
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
 19 49  1  0
  9 40  1  0
  3 29  1  0
  3 30  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(8)-Gingerol	Kegg

Chemical Formula

C₁₉H₃₀O₄

Average Mass

322.4450 Da

Monoisotopic Mass

322.21441 Da

IUPAC Name

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

Traditional Name

(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1

InChI Key

BCIWKKMTBRYQJU-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aframomum melegueta	JEOL database	Groblacher, B., et al, J. Nat. Prod. 75, 1393 (2012)
Zingiber aromaticum	KNApSAcK Database	22123792
Zingiber officinale	LOTUS Database	35616633
Zingiber officinale ROSC.	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	475.00 to 477.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	20.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.881 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	4.33	ALOGPS
logP	4.51	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	92.31 m³·mol⁻¹	ChemAxon
Polarizability	36.49 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031475

Chemspider ID

147054

KEGG Compound ID

C17495

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1384641

References

General References

Groblacher, B., et al. (2012). Groblacher, B., et al, J. Nat. Prod. 75, 1393 (2012). J. Nat. Prod..

Showing NP-Card for 8-gingerol (NP0036908)

MOL for NP0036908 (8-gingerol)

3D MOL for NP0036908 (8-gingerol)

3D SDF for NP0036908 (8-gingerol)

3D-SDF for NP0036908 (8-gingerol)

PDB for NP0036908 (8-gingerol)

3D PDB for NP0036908 (8-gingerol)

SMILES for NP0036908 (8-gingerol)

INCHI for NP0036908 (8-gingerol)

Structure for NP0036908 (8-gingerol)

3D Structure for NP0036908 (8-gingerol)