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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:54:28 UTC

Update Date

2021-09-26 23:00:13 UTC

HMDB ID

HMDB0249396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid

Description

2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methoxy-11-oxo-11h-pyrido(2,1-b)quinazoline-8-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 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

HMDB0249396
     RDKit          3D
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid
 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.5997    2.0731   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    0.6850   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -0.0350   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3918    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.1132    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.4618    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -2.1294    0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.4655    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -2.1065    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.4180    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.0601    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    0.7207    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    0.1885    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0862    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    0.5517    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.1368    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.5247    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.7726   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -0.0991    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.6333   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    2.6352    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783    2.4415   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    2.3823   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -1.8741    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -3.1880    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -3.1765    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.9033    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    2.5090   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    1.6350   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.7205   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 20 30  1  0
M  END


  Mrv1652309112105542D          

 20 22  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    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
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 N   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
    2.1434    2.0625    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249396

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N=C1C=CC(=CN1C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O4/c1-20-9-3-4-11-10(6-9)13(17)16-7-8(14(18)19)2-5-12(16)15-11/h2-7H,1H3,(H,18,19)

> <INCHI_KEY>
PNVRFQIVLRDFMU-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O4

> <MOLECULAR_WEIGHT>
270.244

> <EXACT_MASS>
270.06405681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.770097306448278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.33345670589930226

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.560487034954137

> <JCHEM_PKA_STRONGEST_BASIC>
3.468419933192243

> <JCHEM_POLAR_SURFACE_AREA>
79.2

> <JCHEM_REFRACTIVITY>
73.43169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249396
     RDKit          3D
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid
 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.5997    2.0731   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    0.6850   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -0.0350   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3918    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.1132    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.4618    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -2.1294    0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.4655    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -2.1065    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.4180    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.0601    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    0.7207    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    0.1885    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0862    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    0.5517    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.1368    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.5247    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.7726   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -0.0991    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.6333   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    2.6352    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783    2.4415   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    2.3823   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -1.8741    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -3.1880    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -3.1765    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.9033    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    2.5090   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    1.6350   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.7205   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 20 30  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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0249396
HETATM    1  C1  UNL     1      -4.600   2.073  -0.495  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.609   0.685  -0.282  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.444  -0.035  -0.102  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.472  -1.392   0.105  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.293  -2.113   0.285  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.089  -1.462   0.256  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.091  -2.129   0.428  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.266  -1.466   0.395  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.478  -2.107   0.565  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.673  -1.418   0.529  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.682  -0.060   0.321  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.910   0.721   0.273  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.032   0.188   0.421  1.00  0.00           O  
HETATM   14  O3  UNL     1       4.856   2.086   0.059  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.453   0.552   0.154  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.299  -0.137   0.192  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.144   0.525   0.023  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.159   1.773  -0.169  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.088  -0.099   0.046  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.245   0.633  -0.135  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.356   2.635   0.445  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.578   2.441  -0.848  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.854   2.382  -1.255  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.436  -1.874   0.122  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.344  -3.188   0.448  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.490  -3.176   0.730  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.635  -1.903   0.661  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.942   2.509  -0.877  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.477   1.635  -0.011  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.179   1.720  -0.298  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8    8
CONECT    8    9   16
CONECT    9   10   10   26
CONECT   10   11   27
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   14   28
CONECT   15   16   29
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20
CONECT   20   30
END

HMDB0249396
     RDKit          3D
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid
 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.5997    2.0731   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    0.6850   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -0.0350   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3918    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -2.1132    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.4618    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -2.1294    0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.4655    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -2.1065    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.4180    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.0601    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    0.7207    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    0.1885    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0862    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    0.5517    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.1368    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    0.5247    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    1.7726   -0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -0.0991    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    0.6333   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    2.6352    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783    2.4415   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    2.3823   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -1.8741    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -3.1880    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -3.1765    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -1.9033    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    2.5090   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    1.6350   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.7205   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20  3  1  0
 19  6  1  0
 16  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  9 26  1  0
 10 27  1  0
 14 28  1  0
 15 29  1  0
 20 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylate	Generator
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid, sodium salt	HMDB
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid	MeSH

Chemical Formula

C₁₄H₁₀N₂O₄

Average Molecular Weight

270.244

Monoisotopic Molecular Weight

270.06405681

IUPAC Name

2-methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid

Traditional Name

2-methoxy-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N=C1C=CC(=CN1C2=O)C(O)=O

InChI Identifier

InChI=1S/C14H10N2O4/c1-20-9-3-4-11-10(6-9)13(17)16-7-8(14(18)19)2-5-12(16)15-11/h2-7H,1H3,(H,18,19)

InChI Key

PNVRFQIVLRDFMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Diazanaphthalene
Pyridopyrimidine
Quinazoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Anisole
Alkyl aryl ether
Pyrimidone
Pyridine
Benzenoid
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Lactam
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
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	1.27	ALOGPS
logP	0.33	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.43 m³·mol⁻¹	ChemAxon
Polarizability	26.77 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]+	163.139	30932474
DeepCCS	[M-H]-	160.782	30932474
DeepCCS	[M-2H]-	193.668	30932474
DeepCCS	[M+Na]+	169.233	30932474
AllCCS	[M+H]+	159.4	32859911
AllCCS	[M+H-H2O]+	155.8	32859911
AllCCS	[M+NH4]+	162.8	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	162.5	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.8661 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	753.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	299.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	336.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	155.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	978.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	490.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	185.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	141.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid	COC1=CC2=C(C=C1)N=C1C=CC(=CN1C2=O)C(O)=O	3652.3	Standard polar	33892256
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid	COC1=CC2=C(C=C1)N=C1C=CC(=CN1C2=O)C(O)=O	2666.8	Standard non polar	33892256
2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid	COC1=CC2=C(C=C1)N=C1C=CC(=CN1C2=O)C(O)=O	2818.4	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 - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-0690000000-5faaf2de30c5a1be0b39	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 10V, Positive-QTOF	splash10-00di-0090000000-e47c961ac1efee648075	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 20V, Positive-QTOF	splash10-00di-0090000000-53b8c1e3a35e2e54a4b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 40V, Positive-QTOF	splash10-004m-0590000000-93aaca37d892548fa57b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 10V, Negative-QTOF	splash10-016r-0090000000-e64725071ea401bb2d1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 20V, Negative-QTOF	splash10-004i-0090000000-04e71529cf7b5a4918e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid 40V, Negative-QTOF	splash10-004j-0590000000-c41d3fb57e255f86e246	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

151765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173894

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 2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid (HMDB0249396)

MOL for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

3D MOL for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

3D SDF for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

3D-SDF for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

PDB for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

3D PDB for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

SMILES for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

INCHI for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

Structure for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

3D Structure for HMDB0249396 (2-Methoxy-11-oxo-11H-pyrido(2,1-b)quinazoline-8-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra