NP-MRD: Showing NP-Card for (9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate (NP0297634)

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Record Information

Version

2.0

Created at

2022-09-10 08:09:27 UTC

Updated at

2022-09-10 08:09:28 UTC

NP-MRD ID

NP0297634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate

Description

Oplopandiol acetate 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. (9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate is found in Oplopanax horridus. (9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate was first documented in 2010 (PMID: 20335964). Based on a literature review a small amount of articles have been published on Oplopandiol acetate (PMID: 20723598) (PMID: 25070635) (PMID: 20638214).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
    8.9827   -1.3187    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4801   -0.2973   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    1.1108    0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4826    1.5341    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857    1.1497    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    1.2017    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    1.2856   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    1.3763   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.5124   -0.4080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0217    2.7537   -1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    0.4572   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.2938   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    1.1772   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.3705    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.6392   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -1.3817    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.4265   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -1.8549   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794   -0.8437   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523   -1.4649    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5624   -0.5559    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386    0.6116    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2553    1.5427    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367    0.9106    1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860   -2.1061    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   -0.9286    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632   -1.7866    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084   -0.2839   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1721   -0.5980   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5375    1.7706   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    2.5364    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    1.4926    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    2.9886   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.1896   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -0.4892   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.9126   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.6790   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    1.0973    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.0849    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.1330   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.3323   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -0.6334    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692   -1.8609    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -3.0165    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -3.1228   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -2.7055   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -1.3943   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.4858   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    0.0001   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -1.9536    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362   -2.2737   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0555    1.6721    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    1.1863    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8146    2.5382    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  9 32  1  1
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END


  Mrv1652309102210092D          

 24 23  0  0  1  0            999 V2000
   -1.4802    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    6.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4802    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0297634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)C#CC#C[C@@H](O)\C=C/CCCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1

> <INCHI_KEY>
SBFJUILRJBSVAL-HAGSVXFXSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.040791976106405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate

> <JCHEM_LOGP>
3.9721856649999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.2242757597041

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.394003559124883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.232094128750573

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
98.4168

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.763  13.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.429  13.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.429  11.495   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.763  10.725   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.096  10.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.238   9.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.572   9.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.905   8.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.239   7.645   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.573   8.415   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.239   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.576   6.105   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
Oplopandiol acetic acid	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(9Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate

Traditional Name

(9Z,11S,16S)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](O)C#CC#C[C@@H](O)\C=C/CCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C20H30O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h10,15,19-20,22-23H,3-9,13,17H2,1-2H3/b15-10-/t19-,20-/m0/s1

InChI Key

SBFJUILRJBSVAL-HAGSVXFXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Oplopanax horridus	LOTUS Database	35616633

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
Fatty alcohol ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.97	ChemAxon
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	98.42 m³·mol⁻¹	ChemAxon
Polarizability	41.04 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

4976740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6474835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang WH, Zhang QW, Wang CZ, Yuan CS, Li SP: Isolation and identification of two new polyynes from a North American ethnic medicinal plant--Oplopanax horridus (Smith) Miq. Molecules. 2010 Feb 23;15(2):1089-96. doi: 10.3390/molecules15021089. [PubMed:20335964 ]
Sun S, Du GJ, Qi LW, Williams S, Wang CZ, Yuan CS: Hydrophobic constituents and their potential anticancer activities from Devil's Club (Oplopanax horridus Miq.). J Ethnopharmacol. 2010 Oct 28;132(1):280-5. doi: 10.1016/j.jep.2010.08.026. Epub 2010 Aug 17. [PubMed:20723598 ]
Yang ZM, Zhao J, Lao KM, Chen XJ, Leong F, Wang CZ, Yuan CS, Li SP: Determination of six polyynes in Oplopanax horridus and Oplopanax elatus using polyethylene glycol modified reversed migration microemulsion electrokinetic chromatography. Electrophoresis. 2014 Oct;35(20):2959-64. doi: 10.1002/elps.201400159. [PubMed:25070635 ]
Huang W, Yang J, Zhao J, Wang CZ, Yuan CS, Li SP: Quantitative analysis of six polyynes and one polyene in Oplopanax horridus and Oplopanax elatus by pressurized liquid extraction and on-line SPE-HPLC. J Pharm Biomed Anal. 2010 Dec 1;53(4):906-10. doi: 10.1016/j.jpba.2010.06.021. Epub 2010 Jun 25. [PubMed:20638214 ]
LOTUS database [Link]

Showing NP-Card for (9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate (NP0297634)

MOL for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

3D MOL for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

3D SDF for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

3D-SDF for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

PDB for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

3D PDB for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

SMILES for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

INCHI for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

Structure for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)

3D Structure for NP0297634 ((9z,11s,16s)-11,16-dihydroxyoctadec-9-en-12,14-diyn-1-yl acetate)