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Showing metabocard for Quinoline (HMDB0033731)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:29:27 UTC
Update Date2023-02-21 17:23:33 UTC
HMDB IDHMDB0033731
Secondary Accession Numbers
  • HMDB33731
Metabolite Identification
Common NameQuinoline
DescriptionQuinoline is an alkaloid from various plant species including Mentha species. Also present in cocoa, black tea and scotch whiskey. Quinoline is a flavouring ingredient Quinoline is a heterocyclic aromatic organic compound. It has the formula C9H7N and is a colourless hygroscopic liquid with a strong odour. Aged samples, if exposed to light, become yellow and later brown. Quinoline is only slightly soluble in cold water but dissolves readily in hot water and most organic solvents. Quinoline is found in alcoholic beverages. Quinoline is mainly used as a building block to other specialty chemicals. Approximately 4 tonnes are produced annually according to a report published in 2005.[citation needed] Its principal use is as a precursor to 8-hydroxyquinoline, which is a versatile chelating agent and precursor to pesticides. Its 2- and 4-methyl derivatives are precursors to cyanine dyes. Oxidation of quinoline affords quinolinic acid (pyridine-2,3-dicarboxylic acid), a precursor to the herbicide sold under the name "Assert"
Structure
Data?1677000213
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033731 (Quinoline)


  Mrv1652304272018122D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    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    0.7144    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
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033731 (Quinoline)

HMDB0033731
     RDKit          3D
Quinoline
 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2782    0.6663   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -0.6056    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.3189    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.7662    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.4531    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.9409    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.3250   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    1.0711   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.5045   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    1.1928   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.2226   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -1.0430    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -2.3079    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.5178    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    0.7050   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.0676   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    2.1986   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
Download

3D SDF for HMDB0033731 (Quinoline)


  Mrv1652304272018122D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    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    0.7144    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
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033731

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

> <INCHI_KEY>
SMWDFEZZVXVKRB-UHFFFAOYSA-N

> <FORMULA>
C9H7N

> <MOLECULAR_WEIGHT>
129.1586

> <EXACT_MASS>
129.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.94692341918513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinoline

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.1309004713333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.502796147983029

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.979299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinch

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033731 (Quinoline)

HMDB0033731
     RDKit          3D
Quinoline
 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2782    0.6663   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -0.6056    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.3189    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -0.7662    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.4531    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.9409    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.3250   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    1.0711   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    0.5045   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    1.1928   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    1.2226   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -1.0430    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -2.3079    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.5178    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    0.7050   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.0676   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    2.1986   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0033731 (Quinoline)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   2.667   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      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    8                                                       
CONECT    5    3    8                                                       
CONECT    6    2    9                                                       
CONECT    7    3   10                                                       
CONECT    8    4    5    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0033731 (Quinoline)

COMPND    HMDB0033731
HETATM    1  C1  UNL     1       2.278   0.666  -0.245  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.398  -0.606   0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.251  -1.319   0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.008  -0.766   0.315  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.126  -1.453   0.584  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.345  -0.941   0.357  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.494   0.325  -0.166  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.390   1.071  -0.459  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.146   0.504  -0.210  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.027   1.193  -0.478  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.184   1.223  -0.462  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.375  -1.043   0.473  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.315  -2.308   0.967  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.255  -1.518   0.583  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.508   0.705  -0.336  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.462   2.068  -0.870  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.904   2.199  -0.893  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5    9
CONECT    5    6    6
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10
CONECT   10   17
END
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SMILES for HMDB0033731 (Quinoline)

C1=CC=C2N=CC=CC2=C1
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INCHI for HMDB0033731 (Quinoline)

InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzo[b]pyridineChEBI
ChinolinChEBI
Quinoline hydrochlorideMeSH
1-AzanaphthaleneHMDB
1-BenzazineHMDB
1-BenzineHMDB
2,3-BenzopyridineHMDB
benzo(b)PyridineHMDB
ChinoleineHMDB
ChinolineHMDB
FEMA 3470HMDB
LeucolHMDB
LeukolHMDB
QuinolinHMDB
Quinoline (8ci,9ci)HMDB
Chemical FormulaC9H7N
Average Molecular Weight129.1586
Monoisotopic Molecular Weight129.057849229
IUPAC Namequinoline
Traditional Namecinch
CAS Registry Number91-22-5
SMILES
C1=CC=C2N=CC=CC2=C1
InChI Identifier
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
InChI KeySMWDFEZZVXVKRB-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15.6 °CNot Available
Boiling Point239.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6.11 mg/mL at 25 °CNot Available
LogP2.03Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.37 g/LALOGPS
logP2.19ALOGPS
logP2.13ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.98 m³·mol⁻¹ChemAxon
Polarizability13.95 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]+125.07831661259
DarkChem[M-H]-122.6431661259
DeepCCS[M+H]+126.43530932474
DeepCCS[M-H]-123.28330932474
DeepCCS[M-2H]-160.20730932474
DeepCCS[M+Na]+135.50330932474
AllCCS[M+H]+124.332859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-123.332859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-125.532859911

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, 2022.4.08 minutes32390414
Predicted by Siyang on May 30, 202211.8134 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid46.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2135.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid419.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid153.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid272.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid422.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid515.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)140.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid943.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid225.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1300.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate564.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water90.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuinolineC1=CC=C2N=CC=CC2=C11895.4Standard polar33892256
QuinolineC1=CC=C2N=CC=CC2=C11210.4Standard non polar33892256
QuinolineC1=CC=C2N=CC=CC2=C11244.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-4900000000-6650a64dcfaff97a384f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-0fb9-9700000000-162da149cecb7471177e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-0900000000-589a1fb16b83c4fe81152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-5900000000-f63ba1bba58ccc63c20a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-4900000000-06d1e2a8216798421e172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-2900000000-5f026eea98547624a47f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-2900000000-5f026eea98547624a47f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-4900000000-6650a64dcfaff97a384f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-0fb9-9700000000-162da149cecb7471177e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-0900000000-589a1fb16b83c4fe81152018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-5900000000-f63ba1bba58ccc63c20a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-4900000000-06d1e2a8216798421e172018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-2900000000-5f026eea98547624a47f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Quinoline EI-B (Non-derivatized)splash10-004i-2900000000-5f026eea98547624a47f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-0900000000-5bfb659404cb36aa304f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-4900000000-f18da8f2e791614f0c9a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-f80d7ca98d120817a55c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-027cf5e71116c5fcb4b62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-b503a364d204d8e6ac8c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline LC-ESI-QQ , positive-QTOFsplash10-004i-8900000000-49aa8f9641f21e97fc432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline LC-ESI-QQ , positive-QTOFsplash10-004i-9100000000-25969cc68eb743f7f3df2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-7ca73e074935b2add2f42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-a45f6683fe6d4b0b16aa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-7026ebf0519b2fba00242017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-001i-1900000000-09e171e9467e40b551d22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-0fai-4900000000-7b17c392210401ee485d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline ESI-ITFT , positive-QTOFsplash10-0fba-9700000000-581ee9456c67170a05202017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Quinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-f501f97d31380e58bdab2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoline 10V, Positive-QTOFsplash10-001i-0900000000-6596d88125ed21410c6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoline 20V, Positive-QTOFsplash10-001i-0900000000-6c1f93bf41d02c99ce732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoline 40V, Positive-QTOFsplash10-0ue9-3900000000-7293ce5372993b70ea552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoline 10V, Negative-QTOFsplash10-004i-0900000000-f7d71396a8498e54005a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoline 20V, Negative-QTOFsplash10-004i-0900000000-f7d71396a8498e54005a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinoline 40V, Negative-QTOFsplash10-004i-1900000000-678317c07cf462bbdfa92016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011854
KNApSAcK IDC00026478
Chemspider ID6780
KEGG Compound IDC06413
BioCyc IDQUINOLINE
BiGG IDNot Available
Wikipedia LinkQuinoline
METLIN IDNot Available
PubChem Compound7047
PDB IDNot Available
ChEBI ID17362
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Ruger A, Schwarz G, Lingens F: Microbial metabolism of quinoline and related compounds. XIX. Degradation of 4-methylquinoline and quinoline by Pseudomonas putida K1. Biol Chem Hoppe Seyler. 1993 Jul;374(7):479-88. [PubMed:8216899 ]
  2. Van Caekenberghe DL, Pattyn SR: In vitro activity of ciprofloxacin compared with those of other new fluorinated piperazinyl-substituted quinoline derivatives. Antimicrob Agents Chemother. 1984 Apr;25(4):518-21. [PubMed:6732221 ]
  3. Xu XD, Hu XR, Yang JS: [Review of studies on active components of antitumor medicinal plants]. Zhongguo Zhong Yao Za Zhi. 2008 Sep;33(17):2073-81. [PubMed:19066044 ]
  4. Musiol R, Serda M, Hensel-Bielowka S, Polanski J: Quinoline-based antifungals. Curr Med Chem. 2010;17(18):1960-73. [PubMed:20377510 ]
  5. Solomon VR, Lee H: Quinoline as a privileged scaffold in cancer drug discovery. Curr Med Chem. 2011;18(10):1488-508. [PubMed:21428893 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .