NP-MRD: Showing NP-Card for 1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one (NP0065773)

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Record Information

Version

2.0

Created at

2022-04-28 09:58:09 UTC

Updated at

2022-04-28 09:58:09 UTC

NP-MRD ID

NP0065773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one

Description

Okenone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, okenone is considered to be an isoprenoid. 1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one is found in Chromatium okenii. Based on a literature review very few articles have been published on Okenone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211582D          

 43 43  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652304282211582D          

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   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7348    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5598   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
 23 38  1  0  0  0  0
 19 39  1  0  0  0  0
 14 40  1  0  0  0  0
 10 41  1  0  0  0  0
  2 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065773

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+

> <INCHI_KEY>
FSQZIFSGNDUYRQ-TYKRLFMMSA-N

> <FORMULA>
C41H54O2

> <MOLECULAR_WEIGHT>
578.881

> <EXACT_MASS>
578.412380979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.42870749805274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

> <ALOGPS_LOGP>
8.87

> <JCHEM_LOGP>
11.168616678666666

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.97724047043929

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0146433170136575

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
201.05190000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -24.006   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -29.341   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -32.008   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -31.238   1.334   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -33.342   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -34.676   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -32.778  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.674   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   43                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   36                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   27                                                            
CONECT   38   23                                                            
CONECT   39   19                                                            
CONECT   40   14                                                            
CONECT   41   10                                                            
CONECT   42    2                                                            
CONECT   43    1                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₄O₂

Average Mass

578.8810 Da

Monoisotopic Mass

578.41238 Da

IUPAC Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

Traditional Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+

InChI Key

FSQZIFSGNDUYRQ-TYKRLFMMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chromatium okenii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Styrene
Monocyclic benzene moiety
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

triterpenoid (CHEBI:80417 )

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	8.87	ALOGPS
logP	11.17	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	18.98	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	201.05 m³·mol⁻¹	ChemAxon
Polarizability	75.43 Å³	ChemAxon
Number of Rings	1	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

C00022998

Chemspider ID

16736341

KEGG Compound ID

C16280

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12313697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one (NP0065773)

MOL for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

3D MOL for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

3D SDF for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

3D-SDF for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

PDB for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

3D PDB for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

SMILES for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

INCHI for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

Structure for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)

3D Structure for NP0065773 (1',2'-Dihydro-1'-methoxy-khi,psi-caroten-4'-one)