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Showing metabocard for Eduleine (HMDB0037594)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:50:52 UTC
Update Date2022-03-07 02:55:25 UTC
HMDB IDHMDB0037594
Secondary Accession Numbers
  • HMDB37594
Metabolite Identification
Common NameEduleine
DescriptionEduleine belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Eduleine has been detected, but not quantified in, pomes. This could make eduleine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Eduleine.
Structure
Data?1563863057
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037594 (Eduleine)


  Mrv0541 05061309532D          

 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    2.0625    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    1.2375    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
    1.4289    2.4750    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    2.0625    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
    3.5724    2.0625    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
    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    2.4750    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  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  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 HMDB0037594 (Eduleine)

HMDB0037594
     RDKit          3D
Eduleine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.6073    1.5181   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.6572   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.6806   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5167    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.4822    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -1.2379    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.1937    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -3.2918    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.9214    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.7158    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -0.4255   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.1571    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    0.4429    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.1416   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.4417   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.7124   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    0.2006   -0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.4811   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.0390   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.9299   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    2.5034   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    1.0538    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    0.8982   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.7310    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.4341    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -2.6671    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    0.3903    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    0.9063    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    0.3507   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -0.6849   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1678   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.6755   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    1.5236   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    2.2969   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.8552   -0.8518 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 16 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
M  END
Download

3D SDF for HMDB0037594 (Eduleine)


  Mrv0541 05061309532D          

 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    2.0625    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    1.2375    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
    1.4289    2.4750    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    2.0625    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
    3.5724    2.0625    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
    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    2.4750    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  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  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>
HMDB0037594

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C1

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

> <INCHI_KEY>
SNNYHVVKJUPXKZ-UHFFFAOYSA-N

> <FORMULA>
C17H15NO2

> <MOLECULAR_WEIGHT>
265.3065

> <EXACT_MASS>
265.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.20000769464571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.9260956240000002

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.934158631263433

> <JCHEM_PKA_STRONGEST_BASIC>
1.4490447173897487

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
81.3998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037594 (Eduleine)

HMDB0037594
     RDKit          3D
Eduleine
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.6073    1.5181   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.6572   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153    0.6806   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5167    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.4822    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -1.2379    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.1937    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -3.2918    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.9214    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -0.7158    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -0.4255   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.1571    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    0.4429    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581    0.1416   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.4417   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.7124   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    0.2006   -0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.4811   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.0390   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.9299   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    2.5034   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002    1.0538    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    0.8982   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.7310    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.4341    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -2.6671    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    0.3903    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352    0.9063    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    0.3507   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -0.6849   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1678   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    1.6755   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    1.5236   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    2.2969   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.8552   -0.8518 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 16 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
M  END
Download

PDB for HMDB0037594 (Eduleine)

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   3.850   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   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       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   3.850   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   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   4.620   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   14                                                       
CONECT   10   13   16                                                       
CONECT   11   15   17                                                       
CONECT   12    6    7   15                                                  
CONECT   13    8   10   20                                                  
CONECT   14    9   16   17                                                  
CONECT   15   11   12   18                                                  
CONECT   16   10   14   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 HMDB0037594 (Eduleine)

COMPND    HMDB0037594
HETATM    1  C1  UNL     1      -5.607   1.518  -0.619  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.223   1.657  -0.708  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.315   0.681  -0.340  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.786  -0.517   0.151  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.872  -1.482   0.515  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.501  -1.238   0.384  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.580  -2.194   0.744  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.996  -3.292   1.193  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.786  -1.921   0.602  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.217  -0.716   0.109  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.627  -0.426  -0.041  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.353   0.157   0.981  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.699   0.443   0.859  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.358   0.142  -0.320  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.663  -0.442  -1.363  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.321  -0.712  -1.206  1.00  0.00           C  
HETATM   17  N1  UNL     1       0.306   0.201  -0.235  1.00  0.00           N  
HETATM   18  C15 UNL     1       0.731   1.481  -0.758  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.032  -0.039  -0.107  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.967   0.930  -0.472  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.102   2.503  -0.674  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.900   1.054   0.340  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.956   0.898  -1.481  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.851  -0.731   0.262  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.193  -2.434   0.903  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.514  -2.667   0.882  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.815   0.390   1.911  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.235   0.906   1.698  1.00  0.00           H  
HETATM   29  H9  UNL     1       6.400   0.351  -0.445  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.180  -0.685  -2.305  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.744  -1.168  -1.998  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.249   1.675  -1.761  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.810   1.524  -0.938  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.444   2.297  -0.062  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.568   1.855  -0.852  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   10   26
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   31
CONECT   17   18   19
CONECT   18   32   33   34
CONECT   19   20   20
CONECT   20   35
END
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SMILES for HMDB0037594 (Eduleine)

COC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C1
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INCHI for HMDB0037594 (Eduleine)

InChI=1S/C17H15NO2/c1-18-15(12-6-4-3-5-7-12)11-17(19)14-9-8-13(20-2)10-16(14)18/h3-11H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinoneHMDB
Chemical FormulaC17H15NO2
Average Molecular Weight265.3065
Monoisotopic Molecular Weight265.110278729
IUPAC Name7-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one
Traditional Name7-methoxy-1-methyl-2-phenylquinolin-4-one
CAS Registry Number483-51-2
SMILES
COC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H15NO2/c1-18-15(12-6-4-3-5-7-12)11-17(19)14-9-8-13(20-2)10-16(14)18/h3-11H,1-2H3
InChI KeySNNYHVVKJUPXKZ-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 Point200 - 201 °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
logP3.28ALOGPS
logP2.93ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.93ChemAxon
pKa (Strongest Basic)1.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.4 m³·mol⁻¹ChemAxon
Polarizability29.2 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]+160.48331661259
DarkChem[M-H]-163.7931661259
DeepCCS[M+H]+163.86430932474
DeepCCS[M-H]-161.50630932474
DeepCCS[M-2H]-194.39230932474
DeepCCS[M+Na]+169.95730932474
AllCCS[M+H]+160.532859911
AllCCS[M+H-H2O]+156.532859911
AllCCS[M+NH4]+164.232859911
AllCCS[M+Na]+165.332859911
AllCCS[M-H]-165.532859911
AllCCS[M+Na-2H]-164.832859911
AllCCS[M+HCOO]-164.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EduleineCOC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C13631.4Standard polar33892256
EduleineCOC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C12320.8Standard non polar33892256
EduleineCOC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C12950.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eduleine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-0290000000-1ce234b21675d6274cdf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Eduleine 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 - Eduleine 10V, Positive-QTOFsplash10-014i-0090000000-35903601910e4d2911e92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 20V, Positive-QTOFsplash10-014i-0090000000-8fb3aea66145266e97182016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 40V, Positive-QTOFsplash10-0a4r-1490000000-238247e20644eff302bd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 10V, Negative-QTOFsplash10-03di-0090000000-afbc0d660c50094c7f472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 20V, Negative-QTOFsplash10-03di-0090000000-50e2a9c891c6ca30312e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 40V, Negative-QTOFsplash10-07br-0390000000-27bb2a175eb17252fe1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 10V, Positive-QTOFsplash10-014i-0090000000-4ceb63c2dd5efc77f44c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 20V, Positive-QTOFsplash10-014i-0090000000-4ceb63c2dd5efc77f44c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 40V, Positive-QTOFsplash10-08gi-0690000000-56ea0f31fcbc2b1134572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 10V, Negative-QTOFsplash10-03di-0090000000-f67efedff389fe87473b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 20V, Negative-QTOFsplash10-03di-0090000000-f67efedff389fe87473b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eduleine 40V, Negative-QTOFsplash10-0a4i-0970000000-4f6797d0dc0a1d5d9c0f2021-09-24Wishart 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 IDFDB016698
KNApSAcK IDC00052272
Chemspider ID222483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound253834
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1862541
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.. .