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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:23 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030519

Secondary Accession Numbers

HMDB30519

Metabolite Identification

Common Name

1-Methyl-2-nonyl-4(1H)-quinolinone

Description

1-Methyl-2-nonyl-4(1H)-quinolinone belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 1-Methyl-2-nonyl-4(1H)-quinolinone.

Structure

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

HMDB0030519
     RDKit          3D
1-Methyl-2-nonyl-4(1H)-quinolinone
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.7546    2.8484    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.5568    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.3847    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.9053    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.8520   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -2.2108   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -2.3046   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.2735   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.4257   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -0.4365    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.7768    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.7561    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8474    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.5065    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.4332    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    2.2039    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    1.0102    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.0593   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    0.3020    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.6316   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.8475   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    2.6356    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2815   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    3.5661    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.4619    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.7264   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.5445   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    0.3166    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -1.7708    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.0569    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.7511   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -0.0304   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -2.9389   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -2.3968    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -3.3156   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -2.3355   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.2706   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.3290   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.2740    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.4772    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.9473    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    3.3633    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746    2.9629    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    0.7645   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -0.9059   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.4397   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -1.6337   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702   -2.4424   -0.0388 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  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
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 17 18  1  0
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 20 10  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
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  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv0541 05061305182D          

 21 22  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
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 17 13  2  0  0  0  0
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 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030519

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3

> <INCHI_KEY>
XIGBBPQAXHSVSN-UHFFFAOYSA-N

> <FORMULA>
C19H27NO

> <MOLECULAR_WEIGHT>
285.4238

> <EXACT_MASS>
285.209264491

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.752941921227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-nonyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.622438110333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.92408481365037

> <JCHEM_PKA_STRONGEST_BASIC>
2.8990791636749043

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
91.80359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-nonylquinolin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030519
     RDKit          3D
1-Methyl-2-nonyl-4(1H)-quinolinone
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.7546    2.8484    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.5568    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.3847    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.9053    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.8520   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -2.2108   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -2.3046   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.2735   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.4257   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -0.4365    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.7768    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.7561    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8474    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.5065    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.4332    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    2.2039    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    1.0102    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.0593   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    0.3020    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.6316   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.8475   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    2.6356    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2815   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    3.5661    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.4619    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.7264   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.5445   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    0.3166    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -1.7708    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.0569    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.7511   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -0.0304   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -2.9389   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -2.3968    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -3.3156   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -2.3355   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.2706   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.3290   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.2740    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.4772    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.9473    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    3.3633    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746    2.9629    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    0.7645   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -0.9059   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.4397   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -1.6337   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702   -2.4424   -0.0388 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  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 10  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  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       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.671 -11.550   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   20                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   13                                                       
CONECT   11   10   14                                                       
CONECT   12    9   16                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   16   19                                                       
CONECT   16   12   15   20                                                  
CONECT   17   13   18   19                                                  
CONECT   18   14   17   20                                                  
CONECT   19   15   17   21                                                  
CONECT   20    2   16   18                                                  
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0030519
HETATM    1  C1  UNL     1       4.755   2.848   0.667  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.924   1.557   0.649  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.812   0.385   0.306  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.052  -0.905   0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.948  -0.852  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.261  -2.211  -0.690  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.142  -2.305  -1.673  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.059  -1.274  -1.462  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.547  -1.426  -0.091  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.620  -0.436   0.163  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.263   0.777   0.744  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.168   1.756   1.022  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.840   2.847   1.546  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.489   1.507   0.702  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.485   2.433   0.945  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.808   2.204   0.635  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.163   1.010   0.063  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.191   0.059  -0.194  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.866   0.302   0.121  1.00  0.00           C  
HETATM   20  N1  UNL     1      -2.897  -0.632  -0.127  1.00  0.00           N  
HETATM   21  C19 UNL     1      -3.348  -1.847  -0.736  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.781   2.636   1.041  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.841   3.282  -0.332  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.266   3.566   1.366  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.517   1.462   1.675  1.00  0.00           H  
HETATM   26  H5  UNL     1       3.110   1.726  -0.064  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.292   0.545  -0.670  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.587   0.317   1.107  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.683  -1.771   0.052  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.625  -1.057   1.294  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.358  -0.751  -1.776  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.233  -0.030  -0.554  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.054  -2.939  -0.994  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.954  -2.397   0.341  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.663  -3.316  -1.508  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.498  -2.335  -2.717  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.513  -0.271  -1.585  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.716  -1.329  -2.267  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.292  -1.274   0.660  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.845  -2.477   0.075  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.214   0.947   0.986  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.183   3.363   1.395  1.00  0.00           H  
HETATM   43  H22 UNL     1      -6.575   2.963   0.842  1.00  0.00           H  
HETATM   44  H23 UNL     1      -7.191   0.764  -0.207  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.463  -0.906  -0.652  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.476  -2.440  -1.076  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.902  -1.634  -1.701  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.970  -2.442  -0.039  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   11   20
CONECT   11   12   41
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   21
CONECT   21   46   47   48
END

HMDB0030519
     RDKit          3D
1-Methyl-2-nonyl-4(1H)-quinolinone
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.7546    2.8484    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.5568    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.3847    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.9053    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.8520   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -2.2108   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -2.3046   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.2735   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -1.4257   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -0.4365    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.7768    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.7561    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.8474    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.5065    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    2.4332    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    2.2039    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632    1.0102    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.0593   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    0.3020    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.6316   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.8475   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7808    2.6356    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2815   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    3.5661    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    1.4619    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.7264   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.5445   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    0.3166    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -1.7708    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -1.0569    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -0.7511   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -0.0304   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -2.9389   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -2.3968    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -3.3156   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -2.3355   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.2706   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.3290   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.2740    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.4772    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.9473    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826    3.3633    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5746    2.9629    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    0.7645   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -0.9059   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -2.4397   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -1.6337   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702   -2.4424   -0.0388 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  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 10  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₇NO

Average Molecular Weight

285.4238

Monoisotopic Molecular Weight

285.209264491

IUPAC Name

1-methyl-2-nonyl-1,4-dihydroquinolin-4-one

Traditional Name

1-methyl-2-nonylquinolin-4-one

CAS Registry Number

68353-24-2

SMILES

CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C

InChI Identifier

InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3

InChI Key

XIGBBPQAXHSVSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030519)
Cell membrane (HMDB: HMDB0030519)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030519)

Source

Endogenous

Endogenous (HMDB: HMDB0030519)

Plant

Plant (HMDB: HMDB0030519)

Exogenous

Food

Food (HMDB: HMDB0030519)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030519)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	71 - 75 °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	0.012 g/L	ALOGPS
logP	5.15	ALOGPS
logP	5.62	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16.92	ChemAxon
pKa (Strongest Basic)	2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.8 m³·mol⁻¹	ChemAxon
Polarizability	35.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	170.682	31661259
DarkChem	[M-H]-	172.433	31661259
DeepCCS	[M+H]+	174.326	30932474
DeepCCS	[M-H]-	171.337	30932474
DeepCCS	[M-2H]-	205.859	30932474
DeepCCS	[M+Na]+	182.146	30932474
AllCCS	[M+H]+	175.0	32859911
AllCCS	[M+H-H2O]+	171.6	32859911
AllCCS	[M+NH4]+	178.2	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	181.4	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.46 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7196 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2536.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	357.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	554.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	558.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1306.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	527.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1442.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	110.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-2-nonyl-4(1H)-quinolinone	CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	3331.0	Standard polar	33892256
1-Methyl-2-nonyl-4(1H)-quinolinone	CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	2320.7	Standard non polar	33892256
1-Methyl-2-nonyl-4(1H)-quinolinone	CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	2627.3	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 - 1-Methyl-2-nonyl-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00du-9240000000-f64092e211cb4c320c90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone , positive-QTOF	splash10-0079-0960000000-bb30f5fec0e06d3be2b9	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Positive-QTOF	splash10-000i-0090000000-3362dc42c1d4760356f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Positive-QTOF	splash10-000i-6190000000-f41d4f01c61725bd0872	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Positive-QTOF	splash10-052f-9110000000-d248cc9cbdda8339aad0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Negative-QTOF	splash10-001i-0090000000-5a77e75958a3bae75b86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Negative-QTOF	splash10-001i-0090000000-29034a5bc81bcacb1e7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Negative-QTOF	splash10-0aou-4890000000-cf197db4edbc90e76100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Positive-QTOF	splash10-000i-0090000000-9fe001874e9dfa5ec066	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Positive-QTOF	splash10-0079-0690000000-5cd017b6b9e60ee40cb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Positive-QTOF	splash10-0a59-9510000000-6cdf4aefb08156bbc513	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 10V, Negative-QTOF	splash10-001i-0090000000-c2113612e96dcf956da5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 20V, Negative-QTOF	splash10-001i-0090000000-f0dd4e22993e27dc89f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-2-nonyl-4(1H)-quinolinone 40V, Negative-QTOF	splash10-074i-0940000000-7d2bff48d9c23041cc1f	2021-09-22	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

FDB002391

KNApSAcK ID

Not Available

Chemspider ID

10379616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13967189

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 1-Methyl-2-nonyl-4(1H)-quinolinone (HMDB0030519)

MOL for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

3D MOL for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

3D SDF for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

3D-SDF for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

PDB for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

3D PDB for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

SMILES for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

INCHI for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

Structure for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

3D Structure for HMDB0030519 (1-Methyl-2-nonyl-4(1H)-quinolinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra