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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:10 UTC
Update Date2023-02-21 17:19:04 UTC
HMDB IDHMDB0029706
Secondary Accession Numbers
  • HMDB29706
Metabolite Identification
Common Name2-Amino-3-methylimidazo[4,5-f]quinoline
Description2-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
Data?1676999944
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
Download

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

HMDB0029706
     RDKit          3D
2-Amino-3-methylimidazo[4,5-f]quinoline
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.3418   -0.7428    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.0113   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    1.3392   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    2.2442   -0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.6272   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.4826   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.2022   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    1.2038   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.9462   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.3720    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.3646    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.0890    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.0862    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -1.8122    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.5201    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -1.5990   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.0693   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.1538    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    2.5415   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    2.6135    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.2234   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    1.7131   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.6295    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -3.1173    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.5924    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15  6  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

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


  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

$$$$
Download

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

HMDB0029706
     RDKit          3D
2-Amino-3-methylimidazo[4,5-f]quinoline
 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.3418   -0.7428    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.0113   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    1.3392   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    2.2442   -0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.6272   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.4826   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.2022   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    1.2038   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    0.9462   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -0.3720    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.3646    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.0890    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.0862    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -1.8122    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.5201    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2689   -1.5990   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754   -0.0693   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.1538    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    2.5415   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    2.6135    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.2234   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    1.7131   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056   -0.6295    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -3.1173    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -2.5924    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15  6  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

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

COMPND    HMDB0029706
HETATM    1  C1  UNL     1      -3.342  -0.743   0.046  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.094   0.011  -0.022  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.923   1.339  -0.158  1.00  0.00           C  
HETATM    4  N2  UNL     1      -3.022   2.244  -0.259  1.00  0.00           N  
HETATM    5  N3  UNL     1      -0.604   1.627  -0.177  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.099   0.483  -0.054  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.450   0.202  -0.015  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.399   1.204  -0.110  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.758   0.946  -0.073  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.143  -0.372   0.065  1.00  0.00           C  
HETATM   11  N4  UNL     1       3.247  -1.365   0.161  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.918  -1.089   0.122  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.971  -2.086   0.217  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.380  -1.812   0.179  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.843  -0.520   0.042  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.269  -1.599  -0.667  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.175  -0.069  -0.182  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.408  -1.154   1.064  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.448   2.542  -1.154  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.396   2.614   0.661  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.049   2.223  -0.218  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.515   1.713  -0.146  1.00  0.00           H  
HETATM   23  H8  UNL     1       5.206  -0.630   0.100  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.284  -3.117   0.326  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.136  -2.592   0.253  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   15
CONECT    3    4    5    5
CONECT    4   19   20
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   12
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   24
CONECT   14   15   15   25
END
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SMILES for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

CN1C(N)=NC2=C1C=CC1=NC=CC=C21
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INCHI for HMDB0029706 (2-Amino-3-methylimidazo[4,5-f]quinoline)

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)
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Synonyms
ValueSource
IQChEBI
14C-2-Amino-3-methylimidazo(4,5-F)quinolineMeSH
2-AMIQMeSH
2-Amino-3-methyl-3H-imidazo(4,5-F)quinolineMeSH
2-Amino-3-methylimidazo(4,5-F)- quinolineMeSH
2-Amino-3-methylimidazo(4,5-F)quinolineMeSH
2-Amino-3-methylimidazo(4,5-F)quinoline hydrobromideMeSH
2-Amino-3-methylimidazolo(4,5-F)quinolineMeSH
2-Amino-miqMeSH
2-amino-3-METHYL-3H-imidazo-[4,5-F]-quinolineHMDB
2-amino-3-methylimidazo(4,5-F)-QuinolineHMDB
3-Methyl-3H-imidazo(4,5-F)quinolin-2-amineHMDB
3-Methyl-3H-imidazo[4,5-F]quinolin-2-amineHMDB
GIQHMDB
LQHMDB
N3-IQHMDB
Chemical FormulaC11H10N4
Average Molecular Weight198.2239
Monoisotopic Molecular Weight198.09054634
IUPAC Name3-methyl-3H-imidazo[4,5-f]quinolin-2-amine
Traditional Name3-methylimidazo[4,5-f]quinolin-2-amine
CAS Registry Number76180-96-6
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 KeyARZWATDYIYAUTA-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
  • Benzimidazole
  • Benzenoid
  • Pyridine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.47Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP1.61ALOGPS
logP1.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)7.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.73 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.96 m³·mol⁻¹ChemAxon
Polarizability21.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.55431661259
DarkChem[M-H]-145.01231661259
DeepCCS[M-2H]-167.67230932474
DeepCCS[M+Na]+143.21130932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-3-methylimidazo[4,5-f]quinolineCN1C(N)=NC2=C1C=CC1=NC=CC=C213050.4Standard polar33892256
2-Amino-3-methylimidazo[4,5-f]quinolineCN1C(N)=NC2=C1C=CC1=NC=CC=C212134.8Standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinolineCN1C(N)=NC2=C1C=CC1=NC=CC=C212471.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-3-methylimidazo[4,5-f]quinoline,1TMS,isomer #1CN1C(N[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C212377.0Semi standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,1TMS,isomer #1CN1C(N[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C212118.9Standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TMS,isomer #1CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C212383.0Semi standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TMS,isomer #1CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C3C=CC=NC3=CC=C212270.4Standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,1TBDMS,isomer #1CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C212586.8Semi standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,1TBDMS,isomer #1CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C212311.8Standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TBDMS,isomer #1CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C212742.0Semi standard non polar33892256
2-Amino-3-methylimidazo[4,5-f]quinoline,2TBDMS,isomer #1CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C3C=CC=NC3=CC=C212691.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline EI-B (Non-derivatized)splash10-0002-5900000000-bd580419edf086e639c12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline EI-B (Non-derivatized)splash10-0002-5900000000-bd580419edf086e639c12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dj-0900000000-6baf47dfec5a0ecfad742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline ESI-ITFT , negative-QTOFsplash10-0002-0900000000-bcc2e45bb466e5c7e3712017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline APCI-ITFT , negative-QTOFsplash10-001i-0900000000-7b219b98ae84c54c7be02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline ESI-ITFT , positive-QTOFsplash10-0002-0900000000-023e5ce37e44fdcc0a382017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline APCI-ITFT , positive-QTOFsplash10-001i-0900000000-80db3908aae68de4d1992017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 35V, Positive-QTOFsplash10-0002-0900000000-3439e3b89825d4e5248e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 35V, Negative-QTOFsplash10-0002-0900000000-bcc2e45bb466e5c7e3712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 50V, Positive-QTOFsplash10-0a59-0900000000-06f25a23cb5bf73b33832021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Negative-QTOFsplash10-001i-0900000000-8e41901dc6e02f9938da2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 30V, Negative-QTOFsplash10-001i-0900000000-9cd12606866d2c414be12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Negative-QTOFsplash10-0002-0900000000-346e397d6d43c6f7a2582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 50V, Positive-QTOFsplash10-0a59-0900000000-e69f0ae7c6970e22ba4a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Positive-QTOFsplash10-0002-0910000000-f7e479774012814c703c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Positive-QTOFsplash10-0002-0900000000-c5e562eed8c6546e578f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Positive-QTOFsplash10-001i-0900000000-e92835f88635fd8d40092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 30V, Positive-QTOFsplash10-001j-0900000000-57b55bed399f7a4696fc2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Positive-QTOFsplash10-0002-0900000000-d96b13726bfbdc9fdab12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Positive-QTOFsplash10-0002-0900000000-fa4cae18f2513274df402015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Positive-QTOFsplash10-01bc-1900000000-e976d2ea5d8de6960e272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Negative-QTOFsplash10-0002-0900000000-83c69546957194cb9ad02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Negative-QTOFsplash10-0002-0900000000-9cfbc6bbcd3871fd82c22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Negative-QTOFsplash10-003u-6900000000-5639c488b5062e5cc6942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Negative-QTOFsplash10-0002-0900000000-a0a4a639604076f03ed62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 20V, Negative-QTOFsplash10-0002-0900000000-7037400fcb0171bae3772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 40V, Negative-QTOFsplash10-001i-0900000000-0aff2de4b2f975e6fcff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-methylimidazo[4,5-f]quinoline 10V, Positive-QTOFsplash10-0002-0900000000-05c168967d43c2ecbb412021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000900
KNApSAcK IDNot Available
Chemspider ID48285
KEGG Compound IDC19180
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462
PDB IDGIQ
ChEBI ID42725
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.. .