NP-MRD: Showing NP-Card for hexadecan-4-yl 2,2,2-trifluoroacetate (NP0238829)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 22:16:39 UTC

Updated at

2022-09-06 22:16:39 UTC

NP-MRD ID

NP0238829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hexadecan-4-yl 2,2,2-trifluoroacetate

Description

4-Trifluoroacetoxyhexadecane belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom. hexadecan-4-yl 2,2,2-trifluoroacetate is found in Streptomyces sparsus. hexadecan-4-yl 2,2,2-trifluoroacetate was first documented in 2017 (PMID: 28669076). Based on a literature review very few articles have been published on 4-Trifluoroacetoxyhexadecane (PMID: 29998033).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    7.9742    1.5877   -0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    1.0355   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -0.2799   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -1.1554   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -0.7825   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.3455    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.6214    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.5700    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -0.3001    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.0517   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    0.3406   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.8401    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407   -0.8559    0.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1765    0.0941    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.5472    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032    2.2828    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.8153   -1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -1.8923   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684   -2.8986   -1.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.8638   -3.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236   -3.0752   -3.4448 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -1.6592   -4.0953 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627   -0.8759   -3.3696 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    0.7498   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235    2.3103   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    2.0214   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506    1.0203    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    1.8269   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.8809   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041   -0.1579   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -2.1578   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -1.5114    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -0.5884   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -1.6750    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.0617    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.2807    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    1.4938    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.8260   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.4341    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.9261    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -1.2763    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    0.4940    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    1.0322   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -0.6988   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    0.7445   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.1421    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -1.7308   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -1.1336    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -1.8947    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   -0.1262    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2885   -0.1503    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369    2.0220    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.8352   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105    3.3019    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    2.3872    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578    1.7500    1.5338 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  1
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
M  END


  Mrv1652309072200162D          

 23 22  0  0  0  0            999 V2000
    6.0134    2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8366    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6597    3.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7128    4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4828    3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3810    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5093    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    4.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8943    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0226    3.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5359    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1775    5.2287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0545    4.0684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0173    5.3517    0.0000 F   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
 10 11  1  0  0  0  0
 11 12  1  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
 13 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3

> <INCHI_KEY>
ZYAQMDZRTPTNTI-UHFFFAOYSA-N

> <FORMULA>
C18H33F3O2

> <MOLECULAR_WEIGHT>
338.455

> <EXACT_MASS>
338.243264792

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32124775354818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecan-4-yl 2,2,2-trifluoroacetate

> <JCHEM_LOGP>
7.7635600643333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.346054781106218

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
87.24940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexadecan-4-yl trifluoroacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      11.225   4.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.423   5.888   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.058   6.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.495   5.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.693   6.718   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.130   6.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.327   7.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.765   6.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.962   7.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.400   6.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.597   7.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.034   7.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.274   5.888   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.711   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.951   3.813   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.232   8.377   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      29.669   7.824   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.909   6.303   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      30.867   8.792   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      32.065   9.760   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      31.835   7.594   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      29.899   9.990   0.000  0.00  0.00           F+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   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₃F₃O₂

Average Mass

338.4550 Da

Monoisotopic Mass

338.24326 Da

IUPAC Name

hexadecan-4-yl 2,2,2-trifluoroacetate

Traditional Name

hexadecan-4-yl trifluoroacetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)F

InChI Identifier

InChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3

InChI Key

ZYAQMDZRTPTNTI-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
Streptomyces sparsus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Alpha-halocarboxylic acids and derivatives

Direct Parent

Alpha-halocarboxylic acid derivatives

Alternative Parents

Substituents

Alpha-halocarboxylic acid derivative
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
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	7.76	ChemAxon
pKa (Strongest Basic)	-8.3	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	87.25 m³·mol⁻¹	ChemAxon
Polarizability	38.32 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

473207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Managamuri U, Vijayalakshmi M, Ganduri VSRK, Rajulapati SB, Bonigala B, Kalyani BS, Poda S: Isolation, identification, optimization, and metabolite profiling of Streptomyces sparsus VSM-30. 3 Biotech. 2017 Jul;7(3):217. doi: 10.1007/s13205-017-0835-1. Epub 2017 Jul 1. [PubMed:28669076 ]
Mannaa M, Kim KD: Biocontrol Activity of Volatile-Producing Bacillus megaterium and Pseudomonas protegens Against Aspergillus and Penicillium spp. Predominant in Stored Rice Grains: Study II. Mycobiology. 2018 Mar 27;46(1):52-63. doi: 10.1080/12298093.2018.1454015. eCollection 2018. [PubMed:29998033 ]
LOTUS database [Link]

Showing NP-Card for hexadecan-4-yl 2,2,2-trifluoroacetate (NP0238829)

MOL for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

3D MOL for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

3D SDF for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

3D-SDF for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

PDB for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

3D PDB for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

SMILES for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

INCHI for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

Structure for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)

3D Structure for NP0238829 (hexadecan-4-yl 2,2,2-trifluoroacetate)