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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:09 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0032996

Secondary Accession Numbers

HMDB32996

Metabolite Identification

Common Name

2-Undecyl-4(1H)-quinolinone

Description

2-Undecyl-4(1H)-quinolinone belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 2-Undecyl-4(1H)-quinolinone has been detected, but not quantified in, herbs and spices. This could make 2-undecyl-4(1H)-quinolinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Undecyl-4(1H)-quinolinone.

Structure

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

HMDB0032996
     RDKit          3D
2-Undecyl-4(1H)-quinolinone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.4184    0.2616   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    0.1411   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -0.9560   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.6717   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.5872   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.6128    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.5051    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.4753    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.8206    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.8779    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.2281    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.0381    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    0.7349    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.9112    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023    1.5942    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    0.2988   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.4266   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680   -0.1740   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.9284   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.0862   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -0.4749   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.6107   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -0.6868   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    1.0513   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5842   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -0.1347    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.1163    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.1898    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -1.8756   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.5287   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -0.5748   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    1.4727   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.6775   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.5221    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6016    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.4815    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.4893    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.6222    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.3167    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.6387    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.9867    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.8388    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.8015   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.2243    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -0.1727    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    1.1835    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8051    1.0367   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -0.0505   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -1.4113   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -1.6758   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.1952   -0.7224 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  1  0
 11 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 12  1  0
 21 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
M  END


  Mrv0541 05061306512D          

 22 23  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    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
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032996

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22)

> <INCHI_KEY>
KKSIGOUTTVXAKQ-UHFFFAOYSA-N

> <FORMULA>
C20H29NO

> <MOLECULAR_WEIGHT>
299.4504

> <EXACT_MASS>
299.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08013438442073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-undecyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.675643042333334

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.387829040643558

> <JCHEM_PKA_STRONGEST_BASIC>
1.535327440021426

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
96.77079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-undecyl-1H-quinolin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032996
     RDKit          3D
2-Undecyl-4(1H)-quinolinone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.4184    0.2616   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    0.1411   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -0.9560   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.6717   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.5872   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.6128    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.5051    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.4753    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.8206    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.8779    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.2281    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.0381    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    0.7349    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.9112    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023    1.5942    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    0.2988   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.4266   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680   -0.1740   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.9284   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.0862   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -0.4749   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.6107   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -0.6868   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    1.0513   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5842   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -0.1347    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.1163    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.1898    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -1.8756   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.5287   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -0.5748   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    1.4727   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.6775   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.5221    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6016    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.4815    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.4893    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.6222    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.3167    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.6387    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.9867    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.8388    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.8015   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.2243    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -0.1727    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    1.1835    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8051    1.0367   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -0.0505   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -1.4113   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -1.6758   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.1952   -0.7224 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
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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 12  1  0
 21 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  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       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      18.672 -13.860   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11   12   14                                                       
CONECT   12   11   15                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   12   19                                                       
CONECT   16   17   20                                                       
CONECT   17   13   16   21                                                  
CONECT   18   14   19   20                                                  
CONECT   19   15   18   21                                                  
CONECT   20   16   18   22                                                  
CONECT   21   17   19                                                       
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0032996
HETATM    1  C1  UNL     1       6.418   0.262  -1.886  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.321   0.141  -0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.332  -0.956  -0.058  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.971  -0.672  -0.606  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.351   0.587  -0.088  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.168   0.613   1.395  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.277  -0.505   1.874  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.894  -0.475   1.290  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.223   0.821   1.662  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.167   0.878   1.090  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.071  -0.228   1.570  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.387  -0.038   0.929  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.376   0.735   1.530  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.602   0.911   0.932  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.502   1.594   1.444  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.822   0.299  -0.282  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.023   0.427  -0.945  1.00  0.00           C  
HETATM   18  C17 UNL     1      -7.268  -0.174  -2.157  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.273  -0.928  -2.722  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.052  -1.086  -2.096  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.833  -0.475  -0.885  1.00  0.00           C  
HETATM   22  N1  UNL     1      -3.654  -0.611  -0.252  1.00  0.00           N  
HETATM   23  H1  UNL     1       6.167  -0.687  -2.400  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.757   1.051  -2.269  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.476   0.584  -2.111  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.301  -0.135   0.061  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.015   1.116   0.041  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.320  -1.190   1.032  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.708  -1.876  -0.555  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.315  -1.529  -0.406  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.062  -0.575  -1.706  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.922   1.473  -0.437  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.345   0.677  -0.551  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.122   0.522   1.955  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.751   1.602   1.671  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.164  -0.482   2.977  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.775  -1.489   1.658  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.965  -0.622   0.199  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.341  -1.317   1.765  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.791   1.639   1.128  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.163   0.987   2.737  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.664   1.839   1.334  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.156   0.801  -0.035  1.00  0.00           H  
HETATM   44  H22 UNL     1      -1.647  -1.224   1.348  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.136  -0.173   2.689  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.130   1.184   2.482  1.00  0.00           H  
HETATM   47  H25 UNL     1      -7.805   1.037  -0.472  1.00  0.00           H  
HETATM   48  H26 UNL     1      -8.231  -0.051  -2.653  1.00  0.00           H  
HETATM   49  H27 UNL     1      -6.440  -1.411  -3.675  1.00  0.00           H  
HETATM   50  H28 UNL     1      -4.249  -1.676  -2.519  1.00  0.00           H  
HETATM   51  H29 UNL     1      -2.928  -1.195  -0.722  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   13   22
CONECT   13   14   46
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22
CONECT   22   51
END

HMDB0032996
     RDKit          3D
2-Undecyl-4(1H)-quinolinone
 51 52  0  0  0  0  0  0  0  0999 V2000
    6.4184    0.2616   -1.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    0.1411   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -0.9560   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.6717   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.5872   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    0.6128    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.5051    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.4753    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.8206    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.8779    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.2281    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867   -0.0381    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    0.7349    1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    0.9112    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023    1.5942    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219    0.2988   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.4266   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2680   -0.1740   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2726   -0.9284   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.0862   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -0.4749   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.6107   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -0.6868   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    1.0513   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.5842   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013   -0.1347    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.1163    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.1898    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078   -1.8756   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149   -1.5287   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -0.5748   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    1.4727   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.6775   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.5221    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.6016    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.4815    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.4893    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.6222    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.3167    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    1.6387    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.9867    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    1.8388    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    0.8015   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -1.2243    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -0.1727    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    1.1835    2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8051    1.0367   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2308   -0.0505   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -1.4113   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -1.6758   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.1952   -0.7224 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  1  0
 11 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 12  1  0
 21 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Undecyl-4(1H)-quinolone	MeSH
4-Hydroxy-2-undecylquinoline	HMDB

Chemical Formula

C₂₀H₂₉NO

Average Molecular Weight

299.4504

Monoisotopic Molecular Weight

299.224914555

IUPAC Name

2-undecyl-1,4-dihydroquinolin-4-one

Traditional Name

2-undecyl-1H-quinolin-4-one

CAS Registry Number

56183-46-1

SMILES

CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22)

InChI Key

KKSIGOUTTVXAKQ-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

Cell membrane (HMDB: HMDB0032996)

Cellular substructure

Membrane (HMDB: HMDB0032996)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032996)

Source

Exogenous

Food

Food (HMDB: HMDB0032996)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032996)

Not Available

Nutrient (HMDB: HMDB0032996)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 132 °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	0.00054 g/L	ALOGPS
logP	6.75	ALOGPS
logP	6.68	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.77 m³·mol⁻¹	ChemAxon
Polarizability	38.08 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]+	175.901	31661259
DarkChem	[M-H]-	176.972	31661259
DeepCCS	[M+H]+	176.607	30932474
DeepCCS	[M-H]-	174.063	30932474
DeepCCS	[M-2H]-	207.646	30932474
DeepCCS	[M+Na]+	184.274	30932474
AllCCS	[M+H]+	180.5	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Undecyl-4(1H)-quinolinone	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1	3325.5	Standard polar	33892256
2-Undecyl-4(1H)-quinolinone	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1	2542.4	Standard non polar	33892256
2-Undecyl-4(1H)-quinolinone	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1	2780.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Undecyl-4(1H)-quinolinone,1TMS,isomer #1	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1[Si](C)(C)C	2726.7	Semi standard non polar	33892256
2-Undecyl-4(1H)-quinolinone,1TMS,isomer #1	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1[Si](C)(C)C	2710.9	Standard non polar	33892256
2-Undecyl-4(1H)-quinolinone,1TBDMS,isomer #1	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	2914.5	Semi standard non polar	33892256
2-Undecyl-4(1H)-quinolinone,1TBDMS,isomer #1	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	2932.9	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-Undecyl-4(1H)-quinolinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-9540000000-412db63eaf04e54a8964	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecyl-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 - 2-Undecyl-4(1H)-quinolinone LC-ESI-qTof , Positive-QTOF	splash10-0udi-0859000000-0a83404097a3e01eb158	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone , positive-QTOF	splash10-0udi-0859000000-0a83404097a3e01eb158	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 10V, Positive-QTOF	splash10-0udi-0029000000-cd214bdef1eeb91f1cad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 20V, Positive-QTOF	splash10-0udl-9755000000-5ec368989f42e71c315f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 40V, Positive-QTOF	splash10-0006-9500000000-f2b9a5b60100a76d4d49	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 10V, Negative-QTOF	splash10-0002-0090000000-908f147e202c517801e7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 20V, Negative-QTOF	splash10-0002-0090000000-beecad72e42a3eeb9e22	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 40V, Negative-QTOF	splash10-0006-3960000000-7340251149261ce13df4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 10V, Negative-QTOF	splash10-0002-0090000000-ba8a7c188c4f199c565d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 20V, Negative-QTOF	splash10-0002-0290000000-b5b963e26ad1d2d357c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 40V, Negative-QTOF	splash10-006x-1910000000-b03ea8a3bb38cd93fc02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 10V, Positive-QTOF	splash10-0udi-0009000000-e85dcd1db0996e574d15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 20V, Positive-QTOF	splash10-0udi-3889000000-d9af2f0d707c07df069f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecyl-4(1H)-quinolinone 40V, Positive-QTOF	splash10-0002-6910000000-9d3dd9fb86269fb388fa	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

FDB010985

KNApSAcK ID

C00058137

Chemspider ID

8238884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10063343

PDB ID

Not Available

ChEBI ID

166579

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-Undecyl-4(1H)-quinolinone (HMDB0032996)

MOL for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

3D MOL for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

3D SDF for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

3D-SDF for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

PDB for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

3D PDB for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

SMILES for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

INCHI for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

Structure for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

3D Structure for HMDB0032996 (2-Undecyl-4(1H)-quinolinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra