NP-MRD: Showing NP-Card for ethyl 4-methylheptadec-6-enoate (NP0272810)

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Record Information

Version

2.0

Created at

2022-09-08 19:36:11 UTC

Updated at

2022-09-08 19:36:11 UTC

NP-MRD ID

NP0272810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 4-methylheptadec-6-enoate

Description

Ethyl 4-methylheptadec-6-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. ethyl 4-methylheptadec-6-enoate is found in Tinospora sinensis. Ethyl 4-methylheptadec-6-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
    9.1411   -0.2368    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355    0.4799   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6281   -0.0207   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    0.2821   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615   -0.1900   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    0.1477    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.2901   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.1257    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.2429    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    0.3948   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -0.0070   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -0.8103   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -1.2618   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -0.7876    0.9297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6769   -1.4392    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.6963    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161    1.4679   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    1.2736   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9733    1.9213    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    0.4030   -1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1485    0.2482   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7107   -0.2295   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771    0.2501    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2301   -0.2312    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567   -1.3003    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027    1.5744   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    0.2678   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    0.4850   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738   -1.0972   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    1.3840   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182   -0.1814    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.3164   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.2841   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    1.2326    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.4044    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -1.3958   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.1344   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    1.2228    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.3518    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -1.3398    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.0964    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    0.2115   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.5171   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.3853   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.2005    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.8488   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -2.3664   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4427   -1.0759    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -1.7330    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -2.3992    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.8090    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379    1.1219    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    0.8701    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.3144   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    2.5556    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2745   -0.5088   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5514    1.2271   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662   -1.0313   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889   -0.5965    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1307    0.6609    0.4742 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  6
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END


  Mrv1533004251505252D          

 22 21  0  0  0  0            999 V2000
    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 C   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
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    7.8079    0.0000 C   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC=CCC(C)CCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(3)17-18-20(21)22-5-2/h14-15,19H,4-13,16-18H2,1-3H3

> <INCHI_KEY>
GAKNGWPTDNFVMV-UHFFFAOYSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.522

> <EXACT_MASS>
310.287180464

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43000077577146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-methylheptadec-6-enoate

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
7.128950893000001

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0322324386428745

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
96.86749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-methylheptadec-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.910   7.645   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.577   8.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.244   8.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.244   9.955   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.578  10.725   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.912   9.955   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      26.578  12.265   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.912  13.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.912  14.575   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 4-methylheptadec-6-enoic acid	Generator

Chemical Formula

C₂₀H₃₈O₂

Average Mass

310.5220 Da

Monoisotopic Mass

310.28718 Da

IUPAC Name

ethyl 4-methylheptadec-6-enoate

Traditional Name

ethyl 4-methylheptadec-6-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC=CCC(C)CCC(=O)OCC

InChI Identifier

InChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(3)17-18-20(21)22-5-2/h14-15,19H,4-13,16-18H2,1-3H3

InChI Key

GAKNGWPTDNFVMV-UHFFFAOYSA-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
Tinospora sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	8	ALOGPS
logP	7.13	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	96.87 m³·mol⁻¹	ChemAxon
Polarizability	41.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

91232253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 4-methylheptadec-6-enoate (NP0272810)

MOL for NP0272810 (ethyl 4-methylheptadec-6-enoate)

3D MOL for NP0272810 (ethyl 4-methylheptadec-6-enoate)

3D SDF for NP0272810 (ethyl 4-methylheptadec-6-enoate)

3D-SDF for NP0272810 (ethyl 4-methylheptadec-6-enoate)

PDB for NP0272810 (ethyl 4-methylheptadec-6-enoate)

3D PDB for NP0272810 (ethyl 4-methylheptadec-6-enoate)

SMILES for NP0272810 (ethyl 4-methylheptadec-6-enoate)

INCHI for NP0272810 (ethyl 4-methylheptadec-6-enoate)

Structure for NP0272810 (ethyl 4-methylheptadec-6-enoate)

3D Structure for NP0272810 (ethyl 4-methylheptadec-6-enoate)