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Showing metabocard for 6-Methylquinoline (HMDB0033115)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:49 UTC
Update Date2023-02-21 17:23:05 UTC
HMDB IDHMDB0033115
Secondary Accession Numbers
  • HMDB33115
Metabolite Identification
Common Name6-Methylquinoline
Description6-Methylquinoline belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 6-Methylquinoline is a castoreum, civet, and fecal tasting compound. 6-Methylquinoline has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 6-methylquinoline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Methylquinoline.
Structure
Data?1677000185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033115 (6-Methylquinoline)


  Mrv1652304272019162D          

 11 12  0  0  0  0            999 V2000
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033115 (6-Methylquinoline)

HMDB0033115
     RDKit          3D
6-Methylquinoline
 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.1903   -0.1127   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.1741    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    1.4633    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.7684    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    0.7725    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    1.0686    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.1503    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.1411   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -1.4723   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.5177   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.8234   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -1.0067   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.3543    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.7746   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    2.2793    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    2.7829    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.4028    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.8931   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -2.4799   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.8357   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0033115 (6-Methylquinoline)


  Mrv1652304272019162D          

 11 12  0  0  0  0            999 V2000
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033115

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3

> <INCHI_KEY>
LUYISICIYVKBTA-UHFFFAOYSA-N

> <FORMULA>
C10H9N

> <MOLECULAR_WEIGHT>
143.1852

> <EXACT_MASS>
143.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14834991045806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylquinoline

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.644321860666667

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.684242679391993

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
45.0205

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033115 (6-Methylquinoline)

HMDB0033115
     RDKit          3D
6-Methylquinoline
 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.1903   -0.1127   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.1741    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    1.4633    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.7684    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774    0.7725    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    1.0686    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.1503    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -1.1411   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -1.4723   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.5177   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.8234   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -1.0067   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.3543    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.7746   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    2.2793    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281    2.7829    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.4028    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -1.8931   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -2.4799   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -1.8357   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0033115 (6-Methylquinoline)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
CONECT    1    8                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    2   11                                                       
CONECT    7    8    9                                                       
CONECT    8    1    4    7                                                  
CONECT    9    3    7   10                                                  
CONECT   10    5    9   11                                                  
CONECT   11    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0033115 (6-Methylquinoline)

COMPND    HMDB0033115
HETATM    1  C1  UNL     1      -3.190  -0.113  -0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.738   0.174   0.011  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.330   1.463   0.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.023   1.768   0.365  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.977   0.773   0.172  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.295   1.069   0.251  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.262   0.150   0.074  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.859  -1.141  -0.199  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.513  -1.472  -0.286  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.541  -0.518  -0.101  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.810  -0.823  -0.183  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.342  -1.007  -0.719  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.607  -0.354   0.935  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.759   0.775  -0.457  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.034   2.279   0.442  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.328   2.783   0.579  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.323   0.403   0.141  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.621  -1.893  -0.344  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.190  -2.480  -0.499  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.121  -1.836  -0.397  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    7
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11
CONECT   11   20
END
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SMILES for HMDB0033115 (6-Methylquinoline)

CC1=CC=C2N=CC=CC2=C1
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INCHI for HMDB0033115 (6-Methylquinoline)

InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Methyl-quinolineHMDB
FEMA 2744HMDB
P-TolliquinolineHMDB
P-ToluquinolineHMDB
Quinoline, 6-methyl- (8ci,9ci)HMDB
Chemical FormulaC10H9N
Average Molecular Weight143.1852
Monoisotopic Molecular Weight143.073499293
IUPAC Name6-methylquinoline
Traditional Name6-methylquinoline
CAS Registry Number91-62-3
SMILES
CC1=CC=C2N=CC=CC2=C1
InChI Identifier
InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3
InChI KeyLUYISICIYVKBTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-22 °CNot Available
Boiling Point259.00 to 261.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility631.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.57Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.79 g/LALOGPS
logP2.57ALOGPS
logP2.64ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.02 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.81731661259
DarkChem[M-H]-128.32331661259
DeepCCS[M+H]+133.32530932474
DeepCCS[M-H]-130.2830932474
DeepCCS[M-2H]-166.98230932474
DeepCCS[M+Na]+142.51430932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-129.732859911
AllCCS[M+HCOO]-130.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.11 minutes32390414
Predicted by Siyang on May 30, 202211.5188 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-MethylquinolineCC1=CC2=C(C=C1)N=CC=C21991.8Standard polar33892256
6-MethylquinolineCC1=CC2=C(C=C1)N=CC=C21330.0Standard non polar33892256
6-MethylquinolineCC1=CC2=C(C=C1)N=CC=C21351.9Semi standard non polar33892256
Spectra
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 IDFDB011115
KNApSAcK IDNot Available
Chemspider ID6792
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7059
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026411
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.. .