Hmdb loader

Showing metabocard for N-Methylschinifoline (HMDB0040381)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:54:34 UTC
Update Date2022-03-07 02:56:34 UTC
HMDB IDHMDB0040381
Secondary Accession Numbers
  • HMDB40381
Metabolite Identification
Common NameN-Methylschinifoline
DescriptionN-Methylschinifoline belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. N-Methylschinifoline has been detected, but not quantified in, fruits and herbs and spices. This could make N-methylschinifoline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methylschinifoline.
Structure
Data?1563863544
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040381 (N-Methylschinifoline)


  Mrv0541 05061311472D          

 19 20  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040381 (N-Methylschinifoline)

HMDB0040381
     RDKit          3D
N-Methylschinifoline
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.5249    1.7556   -4.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    1.0684   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.5432   -3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    0.7867   -2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.1012   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.2416   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.2069    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    1.1222   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.5245   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -0.2503    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.1988    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.2623    2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.1734    3.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.6299    3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.1625    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.6103    1.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -2.5702    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -1.1639    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -1.6012    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.9814   -5.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    2.1419   -4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -0.5698   -3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.7144   -4.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.8985   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    1.1395   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -0.2434   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    2.9329   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    2.7241    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    3.0917   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.9178    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.0860    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5609    4.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.3596    3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.1426    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -3.4703    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.9235    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18  6  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END
Download

3D SDF for HMDB0040381 (N-Methylschinifoline)


  Mrv0541 05061311472D          

 19 20  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040381

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+

> <INCHI_KEY>
KUJRJLUCKWRGPV-MDZDMXLPSA-N

> <FORMULA>
C16H17NO2

> <MOLECULAR_WEIGHT>
255.3117

> <EXACT_MASS>
255.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.545021261063027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.1271970136666667

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6418235577692369

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
78.6414

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]quinolin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040381 (N-Methylschinifoline)

HMDB0040381
     RDKit          3D
N-Methylschinifoline
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.5249    1.7556   -4.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    1.0684   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.5432   -3.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    0.7867   -2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.1012   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -0.2416   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.2069    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171    1.1222   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.5245   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -0.2503    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    0.1988    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.2623    2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -1.1734    3.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.6299    3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -1.1625    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.6103    1.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800   -2.5702    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -1.1639    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -1.6012    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    1.9814   -5.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    2.1419   -4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   -0.5698   -3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.7144   -4.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.8985   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    1.1395   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -0.2434   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    2.9329   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    2.7241    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    3.0917   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    0.9178    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    0.0860    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5609    4.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.3596    3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.1426    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -3.4703    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -2.9235    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18  6  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
M  END
Download

PDB for HMDB0040381 (N-Methylschinifoline)

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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   17                                                            
CONECT    4   19                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   14                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    1    2    9                                                  
CONECT   12    7   14   15                                                  
CONECT   13   10   15   16                                                  
CONECT   14    8   12   17                                                  
CONECT   15   12   13   19                                                  
CONECT   16   13   17   18                                                  
CONECT   17    3   14   16                                                  
CONECT   18   16                                                            
CONECT   19    4   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
Download

3D PDB for HMDB0040381 (N-Methylschinifoline)

COMPND    HMDB0040381
HETATM    1  C1  UNL     1       1.525   1.756  -4.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.915   1.068  -3.445  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.287   0.543  -3.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.981   0.787  -2.351  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.312   0.101  -1.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.483  -0.242  -0.144  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.776   0.207   0.100  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.417   1.122  -0.700  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.366   2.524  -0.440  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.471  -0.250   1.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.758   0.199   1.453  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.448  -0.262   2.551  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.900  -1.173   3.425  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.616  -1.630   3.180  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.931  -1.162   2.077  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.321  -1.610   1.841  1.00  0.00           N  
HETATM   17  C15 UNL     1       0.880  -2.570   2.776  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.974  -1.164   0.787  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.138  -1.601   0.597  1.00  0.00           O  
HETATM   20  H1  UNL     1       2.184   1.981  -5.293  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.514   2.142  -4.558  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.206  -0.570  -3.208  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.906   0.714  -4.209  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.759   0.899  -2.381  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.027   1.140  -2.427  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.371  -0.243  -1.307  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.378   2.933  -0.249  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.770   2.724   0.484  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.907   3.092  -1.255  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.209   0.918   0.776  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.446   0.086   2.751  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.406  -1.561   4.298  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.144  -2.360   3.858  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.127  -2.143   3.748  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.234  -3.470   2.830  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.852  -2.924   2.326  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3    4
CONECT    3   22   23   24
CONECT    4    5    5   25
CONECT    5    6   26
CONECT    6    7    7   18
CONECT    7    8   10
CONECT    8    9
CONECT    9   27   28   29
CONECT   10   11   11   15
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17   18
CONECT   17   34   35   36
CONECT   18   19   19
END
Download

SMILES for HMDB0040381 (N-Methylschinifoline)

COC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C12
Download

INCHI for HMDB0040381 (N-Methylschinifoline)

InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC16H17NO2
Average Molecular Weight255.3117
Monoisotopic Molecular Weight255.125928793
IUPAC Name4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]-1,2-dihydroquinolin-2-one
Traditional Name4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]quinolin-2-one
CAS Registry Number149998-43-6
SMILES
COC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+
InChI KeyKUJRJLUCKWRGPV-MDZDMXLPSA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Alkyl aryl ether
  • Pyridinone
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous ester
  • Lactam
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.86ALOGPS
logP2.13ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-0.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.64 m³·mol⁻¹ChemAxon
Polarizability28.55 ųChemAxon
Number of Rings2ChemAxon
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]+161.62531661259
DarkChem[M-H]-162.99631661259
DeepCCS[M-2H]-196.12330932474
DeepCCS[M+Na]+171.68930932474
AllCCS[M+H]+157.232859911
AllCCS[M+H-H2O]+153.332859911
AllCCS[M+NH4]+160.832859911
AllCCS[M+Na]+161.932859911
AllCCS[M-H]-162.732859911
AllCCS[M+Na-2H]-162.432859911
AllCCS[M+HCOO]-162.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-MethylschinifolineCOC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C122945.5Standard polar33892256
N-MethylschinifolineCOC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C122161.7Standard non polar33892256
N-MethylschinifolineCOC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C122322.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylschinifoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1290000000-5e0ed707d012931bab6d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylschinifoline 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 - N-Methylschinifoline 10V, Positive-QTOFsplash10-0a4i-0090000000-10679fe7c672aeccc84b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 20V, Positive-QTOFsplash10-0a4i-3090000000-a75bc8bc322c6fb0f07e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 40V, Positive-QTOFsplash10-0aor-9410000000-1e04eafb1ff2e851121f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 10V, Negative-QTOFsplash10-0udi-0090000000-6e5c35c0bb3abd58920a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 20V, Negative-QTOFsplash10-0udi-0090000000-656e25614f012fd355122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 40V, Negative-QTOFsplash10-0a4i-6950000000-fa74ae52704f332b4a142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 10V, Positive-QTOFsplash10-0a4i-0090000000-4b7ab79781d2e38a095b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 20V, Positive-QTOFsplash10-0a4i-0090000000-67ab2902f313a02468d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 40V, Positive-QTOFsplash10-0fvl-9760000000-3b90a5631a9eacb144a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 10V, Negative-QTOFsplash10-0udi-0090000000-50d78ce036796259d3c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 20V, Negative-QTOFsplash10-0uk9-0190000000-6fed47c8be9e9c1390b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylschinifoline 40V, Negative-QTOFsplash10-00kf-9630000000-97b438aba58e9fa5a24d2021-09-22Wishart 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 IDFDB020113
KNApSAcK IDC00052362
Chemspider ID30777489
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101652163
PDB IDNot Available
ChEBI ID169169
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .