NP-MRD: Showing NP-Card for 17-hydroxypanaxacol (NP0041187)

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Record Information

Version

2.0

Created at

2021-06-20 23:09:38 UTC

Updated at

2021-06-30 00:15:32 UTC

NP-MRD ID

NP0041187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-hydroxypanaxacol

Provided By

JEOL Database JEOL Logo

Description

17-Hydroxypanaxacol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 17-hydroxypanaxacol is found in Panax ginseng. 17-hydroxypanaxacol was first documented in 2012 (PMID: 22382419). Based on a literature review very few articles have been published on 17-Hydroxypanaxacol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101093D          

 47 46  0  0  0  0            999 V2000
    3.4382   -8.1353   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -7.1036   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8644   -5.6931   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -5.3904   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -4.6496   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -3.7820    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -2.6675    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -1.7920    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -0.7065    1.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006   -0.3692    3.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5054   -1.4411    3.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -0.0907    3.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4440    0.2148    4.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0343    2.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4900    2.4054    2.9189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2777    3.5362    2.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5405    3.3553    0.7441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2587    3.2856   -0.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5214    3.0929   -1.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1546    1.7516   -1.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3622    0.6883   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -7.9664   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
 11 30  1  0  0  0  0
 13 32  1  0  0  0  0
 21 47  1  0  0  0  0
M  END

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    3.4382   -8.1353   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -7.1036   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -5.6931   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -5.3904   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -4.6496   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101093D          

 47 46  0  0  0  0            999 V2000
    3.4382   -8.1353   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -7.1036   -0.3085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8644   -5.6931   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C#CC#CC(=O)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-2-15(19)11-7-6-9-13-17(21)16(20)12-8-4-3-5-10-14-18/h16-18,20-21H,2-5,8,10,12-14H2,1H3/t16-,17-/m1/s1

> <INCHI_KEY>
LTIDMSJIINYOAX-IAGOWNOFSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.391

> <EXACT_MASS>
294.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77218341871043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.6252224249999987

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.1730441610861

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.662481518023615

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922502424461803

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
84.39489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    3.4382   -8.1353   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -7.1036   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -5.6931   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -5.3904   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -4.6496   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -3.7820    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -2.6675    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -1.7920    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -0.7065    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -0.3692    3.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5054   -1.4411    3.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -0.0907    3.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4440    0.2148    4.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0343    2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    2.4054    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    3.5362    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    3.3553    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    3.2856   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    3.0929   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.7516   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.6883   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -7.9664   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -8.0915   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -9.1435   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -7.1769    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -7.3025   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    0.1879    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -1.0067    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.4949    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.2175    4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.0124    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    0.3548    5.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.7521    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.1226    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.6573    3.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    2.3720    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    4.4786    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    3.6452    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    4.2043    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.4633    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    2.4792    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    4.2186    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    3.1655   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    3.9073   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.6646   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.6485   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.1432   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 14 15  1  0
  8  7  3  0
  8  9  1  0
  7  6  1  0
 15 16  1  0
  6  5  3  0
 10 12  1  0
  5  3  1  0
 16 17  1  0
  3  2  1  0
  2  1  1  0
 17 18  1  0
 10 11  1  0
 12 14  1  0
 12 13  1  0
 18 19  1  0
  3  4  2  0
  9 10  1  0
 20 21  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 12 31  1  1
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 11 30  1  0
 13 32  1  0
 21 47  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       3.438  -8.135  -0.876  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.479  -7.104  -0.309  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.864  -5.693  -0.693  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.831  -5.390  -1.380  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.001  -4.650  -0.191  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.283  -3.782   0.225  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.365  -2.668   0.755  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.347  -1.792   1.165  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.216  -0.707   1.652  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.001  -0.369   3.132  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.505  -1.441   3.950  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.459  -0.091   3.552  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.444   0.215   4.959  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.163   1.034   2.784  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.490   2.405   2.919  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.278   3.536   2.243  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.541   3.355   0.744  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.259   3.286  -0.089  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.521   3.093  -1.587  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.155   1.752  -1.945  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.362   0.688  -1.437  0.00  0.00           O+0
HETATM   22  H   UNK     0       4.457  -7.966  -0.513  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.461  -8.091  -1.970  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.132  -9.143  -0.580  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.470  -7.177   0.785  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.468  -7.303  -0.680  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.050   0.188   1.042  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.260  -1.007   1.501  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.626   0.495   3.386  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.209  -1.218   4.856  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.045  -1.012   3.461  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.369   0.355   5.230  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.242   0.752   1.729  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.189   1.123   3.166  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.386   2.657   3.981  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.525   2.372   2.511  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.739   4.479   2.401  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.244   3.645   2.752  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.142   4.204   0.396  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.155   2.463   0.588  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.390   2.479   0.267  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.302   4.219   0.047  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.446   3.166  -2.100  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.149   3.907  -1.966  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.166   1.665  -1.537  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.215   1.649  -3.034  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.790  -0.143  -1.707  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25   26                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   27   28                                             
CONECT   10   12   11    9   29                                             
CONECT   11   10   30                                                       
CONECT   12   10   14   13   31                                             
CONECT   13   12   32                                                       
CONECT   14   15   12   33   34                                             
CONECT   15   14   16   35   36                                             
CONECT   16   15   17   37   38                                             
CONECT   17   16   18   39   40                                             
CONECT   18   17   19   41   42                                             
CONECT   19   20   18   43   44                                             
CONECT   20   19   21   45   46                                             
CONECT   21   20   47                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

RDKit          3D

47 46  0  0  0  0  0  0  0  0999 V2000
    3.4382   -8.1353   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -7.1036   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -5.6931   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -5.3904   -1.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -4.6496   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -3.7820    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -2.6675    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -1.7920    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -0.7065    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -0.3692    3.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5054   -1.4411    3.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -0.0907    3.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4440    0.2148    4.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0343    2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    2.4054    2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    3.5362    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    3.3553    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    3.2856   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    3.0929   -1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.7516   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    0.6883   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -7.9664   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -8.0915   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -9.1435   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -7.1769    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -7.3025   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    0.1879    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -1.0067    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.4949    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.2175    4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -1.0124    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    0.3548    5.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.7521    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    1.1226    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.6573    3.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    2.3720    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    4.4786    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    3.6452    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    4.2043    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.4633    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    2.4792    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    4.2186    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    3.1655   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    3.9073   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    1.6646   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.6485   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -0.1432   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 14 15  1  0
  8  7  3  0
  8  9  1  0
  7  6  1  0
 15 16  1  0
  6  5  3  0
 10 12  1  0
  5  3  1  0
 16 17  1  0
  3  2  1  0
  2  1  1  0
 17 18  1  0
 10 11  1  0
 12 14  1  0
 12 13  1  0
 18 19  1  0
  3  4  2  0
  9 10  1  0
 20 21  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 12 31  1  1
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 11 30  1  0
 13 32  1  0
 21 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₄

Average Mass

294.3910 Da

Monoisotopic Mass

294.18311 Da

IUPAC Name

(9R,10R)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one

Traditional Name

(9R,10R)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C#CC#CC(=O)C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H26O4/c1-2-15(19)11-7-6-9-13-17(21)16(20)12-8-4-3-5-10-14-18/h16-18,20-21H,2-5,8,10,12-14H2,1H3/t16-,17-/m1/s1

InChI Key

LTIDMSJIINYOAX-IAGOWNOFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng	JEOL database	Fukuyama, N., et al, Chem. Pharm. Bull. 60, 377 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
1,2-diol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	2.25	ALOGPS
logP	2.63	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	84.39 m³·mol⁻¹	ChemAxon
Polarizability	33.77 Å³	ChemAxon
Number of Rings	0	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

Not Available

Chemspider ID

28289748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56970323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fukuyama N, Shibuya M, Orihara Y: Antimicrobial polyacetylenes from Panax ginseng hairy root culture. Chem Pharm Bull (Tokyo). 2012;60(3):377-80. doi: 10.1248/cpb.60.377. [PubMed:22382419 ]
Fukuyama, N., et al. (2012). Fukuyama, N., et al, Chem. Pharm. Bull. 60, 377 (2012). Chem. Pharm. Bull..

Showing NP-Card for 17-hydroxypanaxacol (NP0041187)

MOL for NP0041187 (17-hydroxypanaxacol)

3D MOL for NP0041187 (17-hydroxypanaxacol)

3D SDF for NP0041187 (17-hydroxypanaxacol)

3D-SDF for NP0041187 (17-hydroxypanaxacol)

PDB for NP0041187 (17-hydroxypanaxacol)

3D PDB for NP0041187 (17-hydroxypanaxacol)

SMILES for NP0041187 (17-hydroxypanaxacol)

INCHI for NP0041187 (17-hydroxypanaxacol)

Structure for NP0041187 (17-hydroxypanaxacol)

3D Structure for NP0041187 (17-hydroxypanaxacol)