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Showing metabocard for Eduline (HMDB0040597)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:24 UTC
Update Date2022-03-07 02:56:39 UTC
HMDB IDHMDB0040597
Secondary Accession Numbers
  • HMDB40597
Metabolite Identification
Common NameEduline
DescriptionEduline belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Eduline has been detected, but not quantified in, pomes. This could make eduline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eduline.
Structure
Data?1563863566
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040597 (Eduline)


  Mrv0541 05061311582D          

 20 22  0  0  0  0            999 V2000
    2.8579    3.3000    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
    5.7158    3.3000    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040597 (Eduline)

HMDB0040597
     RDKit          3D
Eduline
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.8421    0.4556    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.7262    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7165   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -1.8483   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.7970   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.6064   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    0.5257    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    0.4478    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.7042    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    2.7420    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.7300    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.5605    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.5215   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7610   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    0.7247   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    0.4463   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    0.2070    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.2441    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.5718   -0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.7904   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    0.7677    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    0.3338    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518    1.3015   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -2.7795   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -2.6647   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.3786    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    2.6486    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.9819   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    0.9093   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    0.4108   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -0.0125    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.0594    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.5412    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -1.6304   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.1771   -1.4726 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  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  1  0
 19 20  1  0
  8  3  1  0
 18 13  1  0
 19  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
M  END
Download

3D SDF for HMDB0040597 (Eduline)


  Mrv0541 05061311582D          

 20 22  0  0  0  0            999 V2000
    2.8579    3.3000    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
    5.7158    3.3000    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040597

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3

> <INCHI_KEY>
GFUAPSNFZWUMBP-UHFFFAOYSA-N

> <FORMULA>
C17H15NO2

> <MOLECULAR_WEIGHT>
265.3065

> <EXACT_MASS>
265.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.298465765045023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9260956240000002

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.59310543384794

> <JCHEM_PKA_STRONGEST_BASIC>
2.6583857036405747

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
81.3998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-1-methyl-2-phenylquinolin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040597 (Eduline)

HMDB0040597
     RDKit          3D
Eduline
 35 37  0  0  0  0  0  0  0  0999 V2000
    5.8421    0.4556    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -0.7262    0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7165   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -1.8483   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.7970   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.6064   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    0.5257    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    0.4478    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.7042    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    2.7420    0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.7300    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.5605    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.5215   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.7610   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    0.7247   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    0.4463   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793    0.2070    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.2441    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.5718   -0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -1.7904   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    0.7677    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197    0.3338    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518    1.3015   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -2.7795   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -2.6647   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.3786    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    2.6486    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.9819   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    0.9093   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294    0.4108   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -0.0125    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.0594    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.5412    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -1.6304   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -2.1771   -1.4726 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  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  1  0
 19 20  1  0
  8  3  1  0
 18 13  1  0
 19  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
M  END
Download

PDB for HMDB0040597 (Eduline)

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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   13                                                       
CONECT    9    8   15                                                       
CONECT   10   13   14                                                       
CONECT   11   16   17                                                       
CONECT   12    6    7   16                                                  
CONECT   13    8   10   20                                                  
CONECT   14   10   15   17                                                  
CONECT   15    9   14   18                                                  
CONECT   16   11   12   18                                                  
CONECT   17   11   14   19                                                  
CONECT   18    1   15   16                                                  
CONECT   19   17                                                            
CONECT   20    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
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3D PDB for HMDB0040597 (Eduline)

COMPND    HMDB0040597
HETATM    1  C1  UNL     1       5.842   0.456   0.317  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.122  -0.726   0.022  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.732  -0.716  -0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.999  -1.848  -0.317  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.623  -1.797  -0.362  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.928  -0.606  -0.122  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.661   0.526   0.162  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.029   0.448   0.200  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.978   1.704   0.399  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.640   2.742   0.660  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.385   1.730   0.349  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.059   0.561   0.059  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.529   0.521  -0.010  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.190   0.761  -1.191  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.578   0.725  -1.258  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.332   0.446  -0.137  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.679   0.207   1.042  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.279   0.244   1.108  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.395  -0.572  -0.168  1.00  0.00           N  
HETATM   20  C17 UNL     1      -1.151  -1.790  -0.473  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.613   0.768   1.371  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.920   0.334   0.235  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.452   1.301  -0.315  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.522  -2.779  -0.505  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.030  -2.665  -0.581  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.556   1.379   0.431  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.957   2.649   0.533  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.621   0.982  -2.086  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.122   0.909  -2.175  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.429   0.411  -0.160  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.256  -0.012   1.930  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.744   0.059   2.024  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.823  -2.541   0.281  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.223  -1.630  -0.314  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.894  -2.177  -1.473  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    8   26
CONECT    9   10   10   11
CONECT   11   12   12   27
CONECT   12   13   19
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
CONECT   19   20
CONECT   20   33   34   35
END
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SMILES for HMDB0040597 (Eduline)

COC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C1
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INCHI for HMDB0040597 (Eduline)

InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone, 9ciHMDB
O-ButyrotoluidideHMDB
O-ButyrotoluidineHMDB
EdulineMeSH
Chemical FormulaC17H15NO2
Average Molecular Weight265.3065
Monoisotopic Molecular Weight265.110278729
IUPAC Name6-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one
Traditional Name6-methoxy-1-methyl-2-phenylquinolin-4-one
CAS Registry Number6878-08-6
SMILES
COC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3
InChI KeyGFUAPSNFZWUMBP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassPhenylquinolines
Direct ParentPhenylquinolines
Alternative Parents
Substituents
  • Phenylquinoline
  • 2-phenylpyridine
  • Dihydroquinolone
  • Dihydroquinoline
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Ether
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility13.83 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.26ALOGPS
logP2.93ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.59ChemAxon
pKa (Strongest Basic)2.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.4 m³·mol⁻¹ChemAxon
Polarizability29.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+160.35831661259
DarkChem[M-H]-165.44231661259
DeepCCS[M+H]+163.53330932474
DeepCCS[M-H]-161.17530932474
DeepCCS[M-2H]-194.06130932474
DeepCCS[M+Na]+169.62630932474
AllCCS[M+H]+161.232859911
AllCCS[M+H-H2O]+157.232859911
AllCCS[M+NH4]+164.932859911
AllCCS[M+Na]+166.032859911
AllCCS[M-H]-165.932859911
AllCCS[M+Na-2H]-165.232859911
AllCCS[M+HCOO]-164.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EdulineCOC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C13667.9Standard polar33892256
EdulineCOC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C12338.6Standard non polar33892256
EdulineCOC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C12929.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eduline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe0-0290000000-1197f86d9d3c416fb11b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eduline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 10V, Positive-QTOFsplash10-014i-0090000000-29e8ed51ea85b314f9512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 20V, Positive-QTOFsplash10-014i-0090000000-69a9b3baafd172943ebd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 40V, Positive-QTOFsplash10-0a4i-2970000000-06c103c2686e39b3dcfa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 10V, Negative-QTOFsplash10-03di-0090000000-676d8d3be034ad9c27942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 20V, Negative-QTOFsplash10-03di-0090000000-4b16fba225f1979d78592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 40V, Negative-QTOFsplash10-0r30-4790000000-5c7d19d3b34b702bfbc72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 10V, Negative-QTOFsplash10-03di-0090000000-f67efedff389fe87473b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 20V, Negative-QTOFsplash10-03di-0090000000-f67efedff389fe87473b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 40V, Negative-QTOFsplash10-06si-0690000000-8520d7ac7c5e1fcfa2332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 10V, Positive-QTOFsplash10-014i-0090000000-4ceb63c2dd5efc77f44c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 20V, Positive-QTOFsplash10-014i-0090000000-4ceb63c2dd5efc77f44c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduline 40V, Positive-QTOFsplash10-0ue9-1940000000-a89dc9940a584b8dad362021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020383
KNApSAcK IDC00056293
Chemspider ID540603
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound622180
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .