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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:10 UTC

Update Date

2023-02-21 17:19:04 UTC

HMDB ID

HMDB0029706

Secondary Accession Numbers

HMDB29706

Metabolite Identification

Common Name

2-Amino-3-methylimidazo[4,5-f]quinoline

Description

2-Amino-3-methylimidazo[4,5-f]quinoline, also known as IQ, 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. 2-Amino-3-methylimidazo[4,5-f]quinoline has been detected, but not quantified in, fishes. This could make 2-amino-3-methylimidazo[4,5-F]quinoline a potential biomarker for the consumption of these foods. 2-Amino-3-methylimidazo[4,5-f]quinoline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-Amino-3-methylimidazo[4,5-f]quinoline.

Structure

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

  Mrv0541 02241214582D          

 15 17  0  0  0  0            999 V2000
    2.0434    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    0.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622   -1.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    1.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029706

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(N)=NC2=C1C=CC1=NC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)

> <INCHI_KEY>
ARZWATDYIYAUTA-UHFFFAOYSA-N

> <FORMULA>
C11H10N4

> <MOLECULAR_WEIGHT>
198.2239

> <EXACT_MASS>
198.09054634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.256876881704798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-3H-imidazo[4,5-f]quinolin-2-amine

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4961587710000004

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.587313072925596

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
57.9602

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylimidazo[4,5-f]quinolin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.814   0.762   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.288   0.762   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -1.983  -3.508   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.915  -2.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.610  -2.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.678  -1.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.372  -0.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.220  -0.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.593  -0.459   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.814  -1.525   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.509  -3.051   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.001   1.525   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.372   1.984   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.831   3.508   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    7   14                                                  
CONECT    3    4   12                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    3   11                                                       
CONECT   13    8   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
IQ	ChEBI
14C-2-Amino-3-methylimidazo(4,5-F)quinoline	MeSH
2-AMIQ	MeSH
2-Amino-3-methyl-3H-imidazo(4,5-F)quinoline	MeSH
2-Amino-3-methylimidazo(4,5-F)- quinoline	MeSH
2-Amino-3-methylimidazo(4,5-F)quinoline	MeSH
2-Amino-3-methylimidazo(4,5-F)quinoline hydrobromide	MeSH
2-Amino-3-methylimidazolo(4,5-F)quinoline	MeSH
2-Amino-miq	MeSH
2-amino-3-METHYL-3H-imidazo-[4,5-F]-quinoline	HMDB
2-amino-3-methylimidazo(4,5-F)-Quinoline	HMDB
3-Methyl-3H-imidazo(4,5-F)quinolin-2-amine	HMDB
3-Methyl-3H-imidazo[4,5-F]quinolin-2-amine	HMDB
GIQ	HMDB
LQ	HMDB
N3-IQ	HMDB

Chemical Formula

C₁₁H₁₀N₄

Average Molecular Weight

198.2239

Monoisotopic Molecular Weight

198.09054634

IUPAC Name

3-methyl-3H-imidazo[4,5-f]quinolin-2-amine

Traditional Name

3-methylimidazo[4,5-f]quinolin-2-amine

CAS Registry Number

76180-96-6

SMILES

CN1C(N)=NC2=C1C=CC1=NC=CC=C21

InChI Identifier

InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)

InChI Key

ARZWATDYIYAUTA-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
Benzimidazole
Benzenoid
Pyridine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

imidazoquinoline (CHEBI:42725 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029706)
Cytoplasm (HMDB: HMDB0029706)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029706)

Source

Endogenous

Endogenous (HMDB: HMDB0029706)

Animal

Animal (HMDB: HMDB0029706)

Exogenous

Food

Food (HMDB: HMDB0029706)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Exogenous (HMDB: HMDB0029706)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.47	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.73 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.96 m³·mol⁻¹	ChemAxon
Polarizability	21.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.554	31661259
DarkChem	[M-H]-	145.012	31661259
DeepCCS	[M-2H]-	167.672	30932474
DeepCCS	[M+Na]+	143.211	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	146.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-methylimidazo[4,5-f]quinoline	CN1C(N)=NC2=C1C=CC1=NC=CC=C21	3050.4	Standard polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline	CN1C(N)=NC2=C1C=CC1=NC=CC=C21	2134.8	Standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline	CN1C(N)=NC2=C1C=CC1=NC=CC=C21	2471.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-methylimidazo[4,5-f]quinoline,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2377.0	Semi standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,1TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2118.9	Standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2383.0	Semi standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2270.4	Standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2586.8	Semi standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,1TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2311.8	Standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2742.0	Semi standard non polar	33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C21	2691.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline EI-B (Non-derivatized)	splash10-0002-5900000000-bd580419edf086e639c1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline EI-B (Non-derivatized)	splash10-0002-5900000000-bd580419edf086e639c1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-0900000000-6baf47dfec5a0ecfad74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline ESI-ITFT , negative-QTOF	splash10-0002-0900000000-bcc2e45bb466e5c7e371	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline APCI-ITFT , negative-QTOF	splash10-001i-0900000000-7b219b98ae84c54c7be0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline ESI-ITFT , positive-QTOF	splash10-0002-0900000000-023e5ce37e44fdcc0a38	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline APCI-ITFT , positive-QTOF	splash10-001i-0900000000-80db3908aae68de4d199	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 35V, Positive-QTOF	splash10-0002-0900000000-3439e3b89825d4e5248e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 35V, Negative-QTOF	splash10-0002-0900000000-bcc2e45bb466e5c7e371	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 50V, Positive-QTOF	splash10-0a59-0900000000-06f25a23cb5bf73b3383	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Negative-QTOF	splash10-001i-0900000000-8e41901dc6e02f9938da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 30V, Negative-QTOF	splash10-001i-0900000000-9cd12606866d2c414be1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Negative-QTOF	splash10-0002-0900000000-346e397d6d43c6f7a258	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 50V, Positive-QTOF	splash10-0a59-0900000000-e69f0ae7c6970e22ba4a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Positive-QTOF	splash10-0002-0910000000-f7e479774012814c703c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Positive-QTOF	splash10-0002-0900000000-c5e562eed8c6546e578f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Positive-QTOF	splash10-001i-0900000000-e92835f88635fd8d4009	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 30V, Positive-QTOF	splash10-001j-0900000000-57b55bed399f7a4696fc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Positive-QTOF	splash10-0002-0900000000-d96b13726bfbdc9fdab1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Positive-QTOF	splash10-0002-0900000000-fa4cae18f2513274df40	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Positive-QTOF	splash10-01bc-1900000000-e976d2ea5d8de6960e27	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Negative-QTOF	splash10-0002-0900000000-83c69546957194cb9ad0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Negative-QTOF	splash10-0002-0900000000-9cfbc6bbcd3871fd82c2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Negative-QTOF	splash10-003u-6900000000-5639c488b5062e5cc694	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Negative-QTOF	splash10-0002-0900000000-a0a4a639604076f03ed6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Negative-QTOF	splash10-0002-0900000000-7037400fcb0171bae377	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Negative-QTOF	splash10-001i-0900000000-0aff2de4b2f975e6fcff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Positive-QTOF	splash10-0002-0900000000-05c168967d43c2ecbb41	2021-09-22	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000900

KNApSAcK ID

Not Available

Chemspider ID

48285

KEGG Compound ID

C19180

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462

PDB ID

GIQ

ChEBI ID

42725

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Amino-3-methylimidazo[4,5-f]quinoline (HMDB0029706)

MOL for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

3D MOL for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

3D SDF for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

3D-SDF for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

PDB for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

3D PDB for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

SMILES for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

INCHI for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

Structure for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

3D Structure for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra