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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:21 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030840

Secondary Accession Numbers

HMDB30840

Metabolite Identification

Common Name

2-Methoxy-9-phenyl-1H-phenalen-1-one

Description

2-Methoxy-9-phenyl-1H-phenalen-1-one belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review very few articles have been published on 2-Methoxy-9-phenyl-1H-phenalen-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030840
     RDKit          3D
2-Methoxy-9-phenyl-1H-phenalen-1-one
 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3668   -4.0605   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -3.1459    0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.7852    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -1.0636    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.4091    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.1025    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    2.4699    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    3.0922    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.4438    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    3.0731   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    2.3957   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.0066   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.3188   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.3516    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.9774    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -0.9682   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.3016   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.3266   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.3545    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    1.0551    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.1159    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.7647    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.9507   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -3.9729   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -5.0916   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.5252    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    0.5894    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.0313    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    4.1772    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    4.1560   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.8724   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.3661    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.4991    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -1.4715   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.3029   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.8405   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21  3  1  0
 20  5  2  0
 20  9  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END


  Mrv0541 05061305322D          

 22 25  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.4750    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22  1  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030840

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3

> <INCHI_KEY>
NXRGWQRQXPUQSX-UHFFFAOYSA-N

> <FORMULA>
C20H14O2

> <MOLECULAR_WEIGHT>
286.324

> <EXACT_MASS>
286.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37992513926013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-9-phenyl-1H-phenalen-1-one

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.147951319666667

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925304893128132

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
89.12399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-9-phenylphenalen-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030840
     RDKit          3D
2-Methoxy-9-phenyl-1H-phenalen-1-one
 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3668   -4.0605   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -3.1459    0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.7852    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -1.0636    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.4091    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.1025    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    2.4699    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    3.0922    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.4438    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    3.0731   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    2.3957   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.0066   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.3188   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.3516    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.9774    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -0.9682   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.3016   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.3266   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.3545    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    1.0551    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.1159    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.7647    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.9507   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -3.9729   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -5.0916   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.5252    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    0.5894    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.0313    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    4.1772    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    4.1560   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.8724   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.3661    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.4991    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -1.4715   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.3029   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.8405   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21  3  1  0
 20  5  2  0
 20  9  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   13                                                       
CONECT    7    4   13                                                       
CONECT    8    5   14                                                       
CONECT    9    5   15                                                       
CONECT   10   11   14                                                       
CONECT   11   10   16                                                       
CONECT   12   15   17                                                       
CONECT   13    6    7   16                                                  
CONECT   14    8   10   18                                                  
CONECT   15    9   12   18                                                  
CONECT   16   11   13   19                                                  
CONECT   17   12   20   22                                                  
CONECT   18   14   15   19                                                  
CONECT   19   16   18   20                                                  
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22    1   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0030840
HETATM    1  C1  UNL     1      -1.367  -4.061  -0.422  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.685  -3.146   0.595  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.624  -1.785   0.484  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.715  -1.064   0.565  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.661   0.409   0.446  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.871   1.103   0.534  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.886   2.470   0.422  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.673   3.092   0.224  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.474   2.444   0.134  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.276   3.073  -0.071  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.918   2.396  -0.165  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.920   1.007  -0.048  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.186   0.319  -0.085  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.770  -0.352   0.962  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.982  -0.977   0.790  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.664  -0.968  -0.412  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.094  -0.302  -1.471  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.879   0.327  -1.301  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.255   0.354   0.153  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.465   1.055   0.249  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.352  -1.116   0.276  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.717  -1.765   0.188  1.00  0.00           O  
HETATM   23  H1  UNL     1      -0.307  -3.951  -0.760  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.035  -3.973  -1.308  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.492  -5.092  -0.017  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.677  -1.525   0.720  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.805   0.589   0.689  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.815   3.031   0.487  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.670   4.177   0.133  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.280   4.156  -0.162  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.872   2.872  -0.326  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.258  -0.366   1.917  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.404  -1.499   1.658  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.620  -1.472  -0.520  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.637  -0.303  -2.400  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.463   0.841  -2.156  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   20   20
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   20
CONECT   10   11   11   30
CONECT   11   12   31
CONECT   12   13   19   19
CONECT   13   14   14   18
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   36
CONECT   19   20   21
CONECT   21   22   22
END

HMDB0030840
     RDKit          3D
2-Methoxy-9-phenyl-1H-phenalen-1-one
 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3668   -4.0605   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -3.1459    0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.7852    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -1.0636    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.4091    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.1025    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    2.4699    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    3.0922    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.4438    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    3.0731   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    2.3957   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.0066   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.3188   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.3516    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.9774    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -0.9682   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.3016   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.3266   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.3545    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    1.0551    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.1159    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -1.7647    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -3.9507   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -3.9729   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -5.0916   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.5252    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    0.5894    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    3.0313    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    4.1772    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    4.1560   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.8724   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.3661    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.4991    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -1.4715   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.3029   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.8405   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21  3  1  0
 20  5  2  0
 20  9  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄O₂

Average Molecular Weight

286.324

Monoisotopic Molecular Weight

286.099379692

IUPAC Name

2-methoxy-9-phenyl-1H-phenalen-1-one

Traditional Name

2-methoxy-9-phenylphenalen-1-one

CAS Registry Number

56252-05-2

SMILES

COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3

InChI Key

NXRGWQRQXPUQSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Phenalen-1-one
Phenalen
Aryl ketone
Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a secondary metabolite (CPD-12209 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030840)

Cellular substructure

Membrane (HMDB: HMDB0030840)

Source

Endogenous

Endogenous (HMDB: HMDB0030840)

Exogenous

Food

Food (HMDB: HMDB0030840)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 - 109 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.15	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.9	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	2	ChemAxon
Refractivity	89.12 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.8	31661259
DarkChem	[M-H]-	167.423	31661259
DeepCCS	[M+H]+	173.032	30932474
DeepCCS	[M-H]-	170.674	30932474
DeepCCS	[M-2H]-	204.591	30932474
DeepCCS	[M+Na]+	179.817	30932474
AllCCS	[M+H]+	167.6	32859911
AllCCS	[M+H-H2O]+	163.9	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-9-phenyl-1H-phenalen-1-one	COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1	3729.2	Standard polar	33892256
2-Methoxy-9-phenyl-1H-phenalen-1-one	COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1	2491.9	Standard non polar	33892256
2-Methoxy-9-phenyl-1H-phenalen-1-one	COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1	2819.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-0090000000-b19c523dfb16876142bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Positive-QTOF	splash10-000i-0090000000-97513d2f6524f690dd66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Positive-QTOF	splash10-000i-0090000000-d4e902ef8c25222f315a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Positive-QTOF	splash10-05fr-2090000000-cf717a451ef0e627a4b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Negative-QTOF	splash10-000i-0090000000-bb08aa7050ac258b678b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Negative-QTOF	splash10-000i-0090000000-a674c90fe020a1f0e6c7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Negative-QTOF	splash10-014i-1090000000-380729ae46ccfe095232	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Negative-QTOF	splash10-000i-0090000000-9ac83cb5c127396e1219	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Negative-QTOF	splash10-000i-0090000000-9ac83cb5c127396e1219	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Negative-QTOF	splash10-0a4i-0090000000-bc748698c582e1307494	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 10V, Positive-QTOF	splash10-000i-0090000000-9514f8f56e0fc9d0bd48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 20V, Positive-QTOF	splash10-000i-0090000000-9514f8f56e0fc9d0bd48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-9-phenyl-1H-phenalen-1-one 40V, Positive-QTOF	splash10-0a70-0090000000-293bde3e22eaa8f6975c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002797

KNApSAcK ID

C00039750

Chemspider ID

8260926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10085389

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methoxy-9-phenyl-1H-phenalen-1-one (HMDB0030840)

MOL for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

3D MOL for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

3D SDF for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

3D-SDF for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

PDB for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

3D PDB for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

SMILES for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

INCHI for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

Structure for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

3D Structure for HMDB0030840 (2-Methoxy-9-phenyl-1H-phenalen-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra