NP-MRD: Showing NP-Card for (3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one (NP0321711)

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Record Information

Version

2.0

Created at

2022-09-12 00:04:09 UTC

Updated at

2022-09-12 00:04:10 UTC

NP-MRD ID

NP0321711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one

Description

(E)-16-(1,3-Benzodioxole-5-yl)-3-hexadecene-2-one belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one is found in Piper sanctum. Based on a literature review very few articles have been published on (E)-16-(1,3-Benzodioxole-5-yl)-3-hexadecene-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202042D          

 26 27  0  0  0  0            999 V2000
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

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   -7.5177   -0.0517   -1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    0.0784    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019   -0.5316    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    0.0849    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.2156    3.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    1.0258    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.5273    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.4786    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    1.5809    0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7769    2.7875   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3227   -1.2793   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4650   -4.7360    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724   -3.5570    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
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  6  7  1  0
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 17 55  1  0
 19 56  1  0
 20 57  1  0
 25 59  1  0
 25 60  1  0
 23 58  1  0
M  END


  Mrv1652309122202042D          

 26 27  0  0  0  0            999 V2000
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2149   -5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  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
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)\C=C\CCCCCCCCCCCCC1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O3/c1-20(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-17-22-23(18-21)26-19-25-22/h12,14,16-18H,2-11,13,15,19H2,1H3/b14-12+

> <INCHI_KEY>
GLEWZPUZTYZURE-WYMLVPIESA-N

> <FORMULA>
C23H34O3

> <MOLECULAR_WEIGHT>
358.522

> <EXACT_MASS>
358.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09199377349307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-16-(2H-1,3-benzodioxol-5-yl)hexadec-3-en-2-one

> <JCHEM_LOGP>
7.341069230333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.85128400071641

> <JCHEM_PKA_STRONGEST_BASIC>
-4.342599795062362

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
107.5899

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-16-(2H-1,3-benzodioxol-5-yl)hexadec-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669 -15.400   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.468 -13.566   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.373 -12.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.468 -11.074   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₃

Average Mass

358.5220 Da

Monoisotopic Mass

358.25079 Da

IUPAC Name

(3E)-16-(2H-1,3-benzodioxol-5-yl)hexadec-3-en-2-one

Traditional Name

(3E)-16-(2H-1,3-benzodioxol-5-yl)hexadec-3-en-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)\C=C\CCCCCCCCCCCCC1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C23H34O3/c1-20(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-17-22-23(18-21)26-19-25-22/h12,14,16-18H,2-11,13,15,19H2,1H3/b14-12+

InChI Key

GLEWZPUZTYZURE-WYMLVPIESA-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
Piper sanctum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.34	ChemAxon
pKa (Strongest Acidic)	19.85	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	107.59 m³·mol⁻¹	ChemAxon
Polarizability	45.09 Å³	ChemAxon
Number of Rings	2	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

9546704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11371787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one (NP0321711)

MOL for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

3D MOL for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

3D SDF for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

3D-SDF for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

PDB for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

3D PDB for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

SMILES for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

INCHI for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

Structure for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)

3D Structure for NP0321711 ((3e)-16-(2h-1,3-benzodioxol-5-yl)hexadec-3-en-2-one)