NP-MRD: Showing NP-Card for methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate (NP0270682)

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Record Information

Version

2.0

Created at

2022-09-08 16:42:54 UTC

Updated at

2022-09-08 16:42:54 UTC

NP-MRD ID

NP0270682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate

Description

Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl) belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate is found in Helichrysum italicum and Melicope triphylla. Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    9.9689   -1.2515   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -0.9507   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354    0.1342    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    0.8744    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990    0.4228    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -0.3939   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -0.2067    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    0.8354    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.9545    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.0743    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    0.1564    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    1.1228    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    0.9722    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    0.0110   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -1.0261   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -0.1104   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    0.9608    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976    0.9985    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0826    0.2264   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.9854   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459    0.6028    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.9691   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.1137   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5198   -0.9395    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205   -0.6458   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -2.3305   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.2803    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768   -1.2445   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    1.5479    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    1.7729    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.1675    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    2.1164    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337    1.7014    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -1.7410   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.5279   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.6438   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -0.0278   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -1.1316    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    1.0470    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    1.9430   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133    1.8937    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923   -0.8223   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -1.8421   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250   -1.4323   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1721    0.1663   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9036    0.2955    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6577    1.7114   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.7085   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -1.9448   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 15 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
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv0541 05061312252D          

 23 23  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  6  2  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  4  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C1=CC=C(OC\C=C(/C)CCC=C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+

> <INCHI_KEY>
KSSYIBXTLHIBBX-OZZAOFPBSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76649905846514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
5.378602748333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.854143275736096

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
97.213

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   22                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   17                                                       
CONECT    8   11   18                                                       
CONECT    9   12   18                                                       
CONECT   10   13   18                                                       
CONECT   11    8   19                                                       
CONECT   12    9   19                                                       
CONECT   13   10   20                                                       
CONECT   14   15   17                                                       
CONECT   15   14   23                                                       
CONECT   16    1    2    6                                                  
CONECT   17    3    7   14                                                  
CONECT   18    8    9   10                                                  
CONECT   19   11   12   23                                                  
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22    4   20                                                       
CONECT   23   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
Methyl cis-p-coumaric acid 3-(3,7-dimethyl-2,6-octadienyl)	Generator
Methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₆O₃

Average Mass

314.4186 Da

Monoisotopic Mass

314.18819 Da

IUPAC Name

methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate

Traditional Name

methyl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C1=CC=C(OC\C=C(/C)CCC=C(C)C)C=C1

InChI Identifier

InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+

InChI Key

KSSYIBXTLHIBBX-OZZAOFPBSA-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
Helichrysum italicum	LOTUS Database	35616633
Melicope triphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Aromatic monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.19	ALOGPS
logP	5.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.21 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041152

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021040

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51349869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate (NP0270682)

MOL for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

3D MOL for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

3D SDF for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

3D-SDF for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

PDB for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

3D PDB for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

SMILES for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

INCHI for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

Structure for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)

3D Structure for NP0270682 (methyl (2e)-3-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)prop-2-enoate)