NP-MRD: Showing NP-Card for Ethyllucidone (NP0138893)

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Record Information

Version

2.0

Created at

2022-06-29 19:22:01 UTC

Updated at

2022-06-29 19:22:01 UTC

NP-MRD ID

NP0138893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethyllucidone

Description

Ethyllucidone belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on Ethyllucidone.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.1835   -4.3887   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -3.1839   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -2.0695   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.7378   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -0.0106   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.5506   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.1570    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.5831    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.0301    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    1.4096    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    2.1612    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    1.5125    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -0.0144   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.5640   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -1.7715   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.5546   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190    1.6881   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.9312   -0.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772    3.7315    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    1.4039   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    2.2910    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -4.7960    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -5.1848   -1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -4.0828   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -3.4579    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -3.2267   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    1.0827    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -1.6443   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -1.6670   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -0.5220    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    1.9285    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.2384    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.1084    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    0.4015   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    4.7190    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    3.1742    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    3.9325    1.0812 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 12  7  1  0
 20 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
M  END


  Mrv1652306292221222D          

 21 22  0  0  0  0            999 V2000
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -4.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138893

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O4/c1-3-21-14(10-9-12-7-5-4-6-8-12)16-13(18)11-15(20-2)17(16)19/h4-11H,3H2,1-2H3/b10-9+,16-14+

> <INCHI_KEY>
BEDCQNBTLHLBEP-WAJBHNFBSA-N

> <FORMULA>
C17H16O4

> <MOLECULAR_WEIGHT>
284.311

> <EXACT_MASS>
284.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.251694037916483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(2E)-1-ethoxy-3-phenylprop-2-en-1-ylidene]-4-methoxycyclopent-4-ene-1,3-dione

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7085313173333327

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600812774650331

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
83.98530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2E)-1-ethoxy-3-phenylprop-2-en-1-ylidene]-4-methoxycyclopent-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.867  -0.115   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.533  -0.885   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.533  -2.425   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.199  -3.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  -4.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.445  -5.640   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.910  -5.164   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.969  -7.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.571  -7.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.047  -5.640   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.511  -5.164   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.476  -8.351   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.850  -9.758   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468  -3.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.136  -3.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.469  -2.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.469  -0.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₆O₄

Average Mass

284.3110 Da

Monoisotopic Mass

284.10486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1195233-59-0

SMILES

CCO\C(\C=C\C1=CC=CC=C1)=C1/C(=O)C=C(OC)C1=O

InChI Identifier

InChI=1S/C17H16O4/c1-3-21-14(10-9-12-7-5-4-6-8-12)16-13(18)11-15(20-2)17(16)19/h4-11H,3H2,1-2H3/b10-9+,16-14+

InChI Key

BEDCQNBTLHLBEP-WAJBHNFBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007170

Chemspider ID

28424279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73554043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ethyllucidone (NP0138893)

MOL for NP0138893 (Ethyllucidone)

3D MOL for NP0138893 (Ethyllucidone)

3D SDF for NP0138893 (Ethyllucidone)

3D-SDF for NP0138893 (Ethyllucidone)

PDB for NP0138893 (Ethyllucidone)

3D PDB for NP0138893 (Ethyllucidone)

SMILES for NP0138893 (Ethyllucidone)

INCHI for NP0138893 (Ethyllucidone)

Structure for NP0138893 (Ethyllucidone)

3D Structure for NP0138893 (Ethyllucidone)