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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:52:38 UTC

Update Date

2023-02-21 17:29:06 UTC

HMDB ID

HMDB0042004

Secondary Accession Numbers

HMDB42004

Metabolite Identification

Common Name

Quinaldine

Description

Quinaldine, also known as methylquinoline or quinate, 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. Based on a literature review very few articles have been published on Quinaldine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methylquinoline	HMDB
Quinaldine sulfate	HMDB
Quinate	HMDB
Quinaldine sulfuric acid	HMDB
Quinaldine sulphate	HMDB
Quinaldine sulphuric acid	HMDB
Quinic acid	HMDB
2-Methyl-quinoline	HMDB
2-Methylchinolin	HMDB
2-Methylquinoline	HMDB
2-Methylquinoline (acd/name 4.0)	HMDB
alpha-Methylquinoline	HMDB
Chinaldine	HMDB
Khinaldin	HMDB
Quinaldine blue	HMDB
2-Methylquinoline mesylate	HMDB
2-Methylquinoline monosulfate	HMDB
2-Methylquinoline hydrochloride	HMDB
2-Methylquinoline sulfate	HMDB

Chemical Formula

C₁₀H₉N

Average Molecular Weight

143.1852

Monoisotopic Molecular Weight

143.073499293

IUPAC Name

2-methylquinoline

Traditional Name

quinaldine

CAS Registry Number

91-63-4

SMILES

CC1=NC2=CC=CC=C2C=C1

InChI Identifier

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

InChI Key

SMUQFGGVLNAIOZ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Methylpyridine
Benzenoid
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a quinone (CPD-5944 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042004)

Not Available

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-1.5 °C	Not Available
Boiling Point	246.00 to 248.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	498.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.59	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.26	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	44.57 m³·mol⁻¹	ChemAxon
Polarizability	16.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.825	31661259
DarkChem	[M-H]-	129.048	31661259
DeepCCS	[M+H]+	132.079	30932474
DeepCCS	[M-H]-	129.155	30932474
DeepCCS	[M-2H]-	165.815	30932474
DeepCCS	[M+Na]+	141.264	30932474
AllCCS	[M+H]+	126.4	32859911
AllCCS	[M+H-H2O]+	121.4	32859911
AllCCS	[M+NH4]+	131.0	32859911
AllCCS	[M+Na]+	132.3	32859911
AllCCS	[M-H]-	128.9	32859911
AllCCS	[M+Na-2H]-	129.6	32859911
AllCCS	[M+HCOO]-	130.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quinaldine	CC1=NC2=CC=CC=C2C=C1	1921.2	Standard polar	33892256
Quinaldine	CC1=NC2=CC=CC=C2C=C1	1283.7	Standard non polar	33892256
Quinaldine	CC1=NC2=CC=CC=C2C=C1	1313.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Quinaldine EI-B (Non-derivatized)	splash10-0006-2900000000-295de80b995842f35538	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Quinaldine EI-B (Non-derivatized)	splash10-0f9f-9500000000-d8165793af7b5d745a0f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Quinaldine EI-B (Non-derivatized)	splash10-0006-2900000000-295de80b995842f35538	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Quinaldine EI-B (Non-derivatized)	splash10-0f9f-9500000000-d8165793af7b5d745a0f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinaldine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-0900000000-11fac2677350857304cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinaldine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 10V, Positive-QTOF	splash10-0006-0900000000-e3828f9cd06b71ab2312	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 20V, Positive-QTOF	splash10-0006-0900000000-d3c5b4cd8c05cee23307	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 40V, Positive-QTOF	splash10-0ufu-2900000000-8902d1529888e8ceafb0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 10V, Negative-QTOF	splash10-0006-0900000000-b124bd40b3de53abcdba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 20V, Negative-QTOF	splash10-0006-0900000000-b124bd40b3de53abcdba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 40V, Negative-QTOF	splash10-0006-1900000000-17e3bf4d78cd974297a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 10V, Positive-QTOF	splash10-0006-0900000000-e5d0ebf20455b6c0a953	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 20V, Positive-QTOF	splash10-0006-0900000000-95bea1e3d0ecabc7c334	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 40V, Positive-QTOF	splash10-0fvi-8900000000-e60aeedc9e906b29fbf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 10V, Negative-QTOF	splash10-0006-0900000000-3139ad0a41b8c84bdbc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 20V, Negative-QTOF	splash10-0006-0900000000-3139ad0a41b8c84bdbc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinaldine 40V, Negative-QTOF	splash10-0006-0900000000-a4719c0f24d962fc859b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00052398

Chemspider ID

13870160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Quinaldine

METLIN ID

Not Available

PubChem Compound

7060

PDB ID

Not Available

ChEBI ID

132813

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1108421

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Showing metabocard for Quinaldine (HMDB0042004)

MOL for HMDB0042004 (Quinaldine)

3D MOL for HMDB0042004 (Quinaldine)

3D SDF for HMDB0042004 (Quinaldine)

3D-SDF for HMDB0042004 (Quinaldine)

PDB for HMDB0042004 (Quinaldine)

3D PDB for HMDB0042004 (Quinaldine)

SMILES for HMDB0042004 (Quinaldine)

INCHI for HMDB0042004 (Quinaldine)

Structure for HMDB0042004 (Quinaldine)

3D Structure for HMDB0042004 (Quinaldine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra