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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:49:29 UTC

Update Date

2021-09-26 22:54:26 UTC

HMDB ID

HMDB0245772

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(2-Furoyl)quinoline-2-carboxaldehyde

Description

3-(2-Furoyl)quinoline-2-carboxaldehyde, also known as 3-FQCA, 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 a significant number of articles have been published on 3-(2-Furoyl)quinoline-2-carboxaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-furoyl)quinoline-2-carboxaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-Furoyl)quinoline-2-carboxaldehyde is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245772
     RDKit          3D
3-(2-Furoyl)quinoline-2-carboxaldehyde
 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0190   -1.1781   -3.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -1.1485   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.4917   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5384   -1.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.0323   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.0259    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983    0.5528    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    1.1988    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.2547    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    0.6753    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.7377    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.1372   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.2629   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.7799   -2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.1762   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4937   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.8614    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -0.7556    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.3455    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.6755   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.5325   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    0.5271    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    1.6524    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.7554    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.2481    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.4720   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -1.1807    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -0.9390    2.8406 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 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12  3  1  0
 19 15  1  0
 10  5  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END

  Mrv1652309112100492D          

 19 21  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245772

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=NC2=CC=CC=C2C=C1C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H9NO3/c17-9-13-11(15(18)14-6-3-7-19-14)8-10-4-1-2-5-12(10)16-13/h1-9H

> <INCHI_KEY>
PNCHURHVMDRFTR-UHFFFAOYSA-N

> <FORMULA>
C15H9NO3

> <MOLECULAR_WEIGHT>
251.241

> <EXACT_MASS>
251.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.427005510924744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(furan-2-carbonyl)quinoline-2-carbaldehyde

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.0375456063333335

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8067107865424499

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
69.14450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-2-carbonyl)quinoline-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245772
     RDKit          3D
3-(2-Furoyl)quinoline-2-carboxaldehyde
 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0190   -1.1781   -3.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -1.1485   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.4917   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5384   -1.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.0323   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.0259    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983    0.5528    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    1.1988    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.2547    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    0.6753    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.7377    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.1372   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.2629   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.7799   -2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.1762   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4937   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.8614    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -0.7556    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.3455    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.6755   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.5325   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    0.5271    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    1.6524    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.7554    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.2481    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.4720   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -1.1807    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -0.9390    2.8406 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 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12  3  1  0
 19 15  1  0
 10  5  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.075  -0.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.106  -1.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.336  -2.622   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.829  -2.302   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0245772
HETATM    1  O1  UNL     1       1.019  -1.178  -3.152  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.153  -1.148  -2.772  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.629  -0.492  -1.570  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.973  -0.538  -1.277  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.437   0.032  -0.152  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.802  -0.026   0.128  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.298   0.553   1.276  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.465   1.199   2.169  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.122   1.255   1.892  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.601   0.675   0.738  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.252   0.738   0.470  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.212   0.137  -0.707  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.629   0.263  -0.964  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.050   0.780  -2.050  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.663  -0.176  -0.046  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.954  -0.494  -0.412  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.615  -0.861   0.749  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.723  -0.756   1.765  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.581  -0.345   1.239  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.881  -1.676  -3.415  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.429  -0.532  -0.574  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.355   0.527   1.527  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.854   1.652   3.061  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.423   1.755   2.567  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.384   1.248   1.171  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.398  -0.472  -1.413  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.646  -1.181   0.851  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.801  -0.939   2.841  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   12
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   19
CONECT   16   17   26
CONECT   17   18   18   27
CONECT   18   19   28
END

HMDB0245772
     RDKit          3D
3-(2-Furoyl)quinoline-2-carboxaldehyde
 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0190   -1.1781   -3.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -1.1485   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.4917   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.5384   -1.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.0323   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -0.0259    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983    0.5528    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    1.1988    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    1.2547    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    0.6753    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.7377    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.1372   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.2629   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.7799   -2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.1762   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4937   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -0.8614    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -0.7556    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.3455    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.6755   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -0.5325   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    0.5271    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    1.6524    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.7554    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.2481    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.4720   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -1.1807    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -0.9390    2.8406 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 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12  3  1  0
 19 15  1  0
 10  5  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Furoyl)quinoline-2-carbaldehyde	HMDB
3-FQCA	HMDB

Chemical Formula

C₁₅H₉NO₃

Average Molecular Weight

251.241

Monoisotopic Molecular Weight

251.058243154

IUPAC Name

3-(furan-2-carbonyl)quinoline-2-carbaldehyde

Traditional Name

3-(furan-2-carbonyl)quinoline-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

O=CC1=NC2=CC=CC=C2C=C1C(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C15H9NO3/c17-9-13-11(15(18)14-6-3-7-19-14)8-10-4-1-2-5-12(10)16-13/h1-9H

InChI Key

PNCHURHVMDRFTR-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
Pyridine carboxylic acid or derivatives
2-pyridine carboxaldehyde
Aryl ketone
Aryl-aldehyde
Pyridine
Benzenoid
Furan
Heteroaromatic compound
Ketone
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.01	ALOGPS
logP	3.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	1.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.14 m³·mol⁻¹	ChemAxon
Polarizability	25.43 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
DeepCCS	[M+H]+	157.048	30932474
DeepCCS	[M-H]-	154.69	30932474
DeepCCS	[M-2H]-	187.924	30932474
DeepCCS	[M+Na]+	163.141	30932474
AllCCS	[M+H]+	156.1	32859911
AllCCS	[M+H-H2O]+	151.9	32859911
AllCCS	[M+NH4]+	159.9	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	156.2	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Furoyl)quinoline-2-carboxaldehyde	O=CC1=NC2=CC=CC=C2C=C1C(=O)C1=CC=CO1	3107.2	Standard polar	33892256
3-(2-Furoyl)quinoline-2-carboxaldehyde	O=CC1=NC2=CC=CC=C2C=C1C(=O)C1=CC=CO1	2298.6	Standard non polar	33892256
3-(2-Furoyl)quinoline-2-carboxaldehyde	O=CC1=NC2=CC=CC=C2C=C1C(=O)C1=CC=CO1	2319.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-7890000000-ea43e60f4655f2359cab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde 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 - 3-(2-Furoyl)quinoline-2-carboxaldehyde 10V, Positive-QTOF	splash10-0udi-0090000000-7865d97c55d06032c0cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde 20V, Positive-QTOF	splash10-001i-0900000000-44adbab288517ef7a081	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde 40V, Positive-QTOF	splash10-0a4i-1900000000-7f58fb1a9d159b621118	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde 10V, Negative-QTOF	splash10-00di-0290000000-7fbcec553b65d1bc00b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde 20V, Negative-QTOF	splash10-0uxr-5090000000-6c987ceeaeb522454d86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Furoyl)quinoline-2-carboxaldehyde 40V, Negative-QTOF	splash10-05pk-4940000000-ac88db58a0d912c2bee2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

Chemspider ID

110807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124404

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-(2-Furoyl)quinoline-2-carboxaldehyde (HMDB0245772)

MOL for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

3D MOL for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

3D SDF for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

3D-SDF for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

PDB for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

3D PDB for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

SMILES for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

INCHI for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

Structure for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

3D Structure for HMDB0245772 (3-(2-Furoyl)quinoline-2-carboxaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra