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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:37 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040435

Secondary Accession Numbers

HMDB40435

Metabolite Identification

Common Name

Dictyoquinazol A

Description

Dictyoquinazol A belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Dictyoquinazol A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make dictyoquinazol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dictyoquinazol A.

Structure

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

HMDB0040435
     RDKit          3D
Dictyoquinazol A
 39 41  0  0  0  0  0  0  0  0999 V2000
   -6.0056    1.1438    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.9965    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    1.5009    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.2995   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.8337   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.5200   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -0.0079   -0.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.8579   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.4164   -2.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.0862   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.6354   -2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.2915   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -0.4241   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -0.1547    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    0.6910    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.1256   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.2180   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.3240   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1288    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -0.3295    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.7443    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -2.3937    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.1834    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    0.6091    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    1.6810    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    0.3554    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.3158   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    2.4505   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -1.1477   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -2.3084   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -1.7435   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    1.6438    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.8730    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.2383    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.8069    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.8464    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.2823   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.3644    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.4691    0.9198 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  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  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
 18  7  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 05061311502D          

 23 25  0  0  0  0            999 V2000
    7.1447   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    4.2868   -1.6500    0.0000 C   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.8579    0.0000    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
    5.0013   -0.4125    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
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040435

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3

> <INCHI_KEY>
SHUSJJZZTZAKPD-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O4

> <MOLECULAR_WEIGHT>
312.3199

> <EXACT_MASS>
312.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51862627791442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.5236840090000006

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.663073792296998

> <JCHEM_PKA_STRONGEST_BASIC>
-0.951097948008634

> <JCHEM_POLAR_SURFACE_AREA>
71.36

> <JCHEM_REFRACTIVITY>
87.316

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040435
     RDKit          3D
Dictyoquinazol A
 39 41  0  0  0  0  0  0  0  0999 V2000
   -6.0056    1.1438    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.9965    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    1.5009    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.2995   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.8337   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.5200   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -0.0079   -0.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.8579   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.4164   -2.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.0862   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.6354   -2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.2915   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -0.4241   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -0.1547    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    0.6910    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.1256   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.2180   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.3240   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1288    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -0.3295    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.7443    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -2.3937    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.1834    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    0.6091    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    1.6810    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    0.3554    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.3158   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    2.4505   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -1.1477   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -2.3084   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -1.7435   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    1.6438    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.8730    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.2383    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.8069    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.8464    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.2823   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.3644    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.4691    0.9198 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  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  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
 18  7  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  -4.620   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    5   13                                                       
CONECT    4    6   12                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7   11   12                                                       
CONECT    8   13   14                                                       
CONECT    9   11   20                                                       
CONECT   10   18   19                                                       
CONECT   11    7    9   16                                                  
CONECT   12    4    7   22                                                  
CONECT   13    3    8   23                                                  
CONECT   14    8   15   17                                                  
CONECT   15    5   14   18                                                  
CONECT   16    6   11   19                                                  
CONECT   17   14   19   21                                                  
CONECT   18   10   15                                                       
CONECT   19   10   16   17                                                  
CONECT   20    9                                                            
CONECT   21   17                                                            
CONECT   22    1   12                                                       
CONECT   23    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0040435
HETATM    1  C1  UNL     1      -6.006   1.144   1.186  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.097   1.996   0.515  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.847   1.501   0.134  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.933   2.299  -0.522  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.693   1.834  -0.908  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.388   0.520  -0.613  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.134  -0.008  -0.985  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.070  -0.858  -2.025  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.071  -1.416  -2.460  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.205  -1.086  -1.795  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.421  -1.635  -2.202  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.552  -1.291  -1.520  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.537  -0.424  -0.448  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.754  -0.155   0.160  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.934   0.691   1.249  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.352   0.126  -0.034  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.183  -0.218  -0.723  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.978   0.324  -0.323  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.960   1.129   0.671  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.256  -0.329   0.040  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.905  -1.744   0.348  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.945  -2.394   1.010  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.486   0.183   0.406  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.504   0.609   2.037  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.850   1.681   1.620  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.365   0.355   0.473  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.194   3.316  -0.740  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.967   2.451  -1.424  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.980  -1.148  -2.589  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.392  -2.308  -3.043  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.491  -1.744  -1.869  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.385   1.644   0.867  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.054   0.873   1.864  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.731   0.238   1.896  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.312   0.807   0.802  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.008  -1.846   0.973  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.728  -2.282  -0.587  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.777  -2.364   1.991  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.181  -0.469   0.920  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   20
CONECT    7    8   18
CONECT    8    9    9   29
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   16
CONECT   14   15
CONECT   15   32   33   34
CONECT   16   17   17   35
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   23   23
CONECT   21   22   36   37
CONECT   22   38
CONECT   23   39
END

HMDB0040435
     RDKit          3D
Dictyoquinazol A
 39 41  0  0  0  0  0  0  0  0999 V2000
   -6.0056    1.1438    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.9965    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    1.5009    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    2.2995   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    1.8337   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    0.5200   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -0.0079   -0.9851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.8579   -2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.4164   -2.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.0862   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -1.6354   -2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.2915   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -0.4241   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -0.1547    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    0.6910    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.1256   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.2180   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    0.3240   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    1.1288    0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -0.3295    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.7443    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -2.3937    1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.1834    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039    0.6091    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    1.6810    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    0.3554    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.3158   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    2.4505   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -1.1477   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -2.3084   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -1.7435   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849    1.6438    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.8730    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314    0.2383    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.8069    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.8464    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.2823   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.3644    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.4691    0.9198 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  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  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23  3  1  0
 18  7  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(3H)-quinazolinone	HMDB
Dictyoquinazol a	MeSH

Chemical Formula

C₁₇H₁₆N₂O₄

Average Molecular Weight

312.3199

Monoisotopic Molecular Weight

312.11100701

IUPAC Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one

Traditional Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO

InChI Identifier

InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3

InChI Key

SHUSJJZZTZAKPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Methoxyaniline
Phenoxy compound
Anisole
Benzyl alcohol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Heteroaromatic compound
Lactam
Ether
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040435)
Cytoplasm (HMDB: HMDB0040435)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040435)

Source

Exogenous

Food

Food (HMDB: HMDB0040435)

Plant (HMDB: HMDB0040435)

Not Available

Nutrient (HMDB: HMDB0040435)

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
Water Solubility	0.18 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.32 m³·mol⁻¹	ChemAxon
Polarizability	32.52 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]+	174.599	31661259
DarkChem	[M-H]-	178.512	31661259
DeepCCS	[M+H]+	173.206	30932474
DeepCCS	[M-H]-	170.848	30932474
DeepCCS	[M-2H]-	203.734	30932474
DeepCCS	[M+Na]+	179.299	30932474
AllCCS	[M+H]+	172.8	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.9	32859911
AllCCS	[M+Na]+	176.7	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dictyoquinazol A	COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO	3942.5	Standard polar	33892256
Dictyoquinazol A	COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO	2765.7	Standard non polar	33892256
Dictyoquinazol A	COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO	3082.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dictyoquinazol A,1TMS,isomer #1	COC1=CC=C(N2C=NC3=CC=C(OC)C=C3C2=O)C(CO[Si](C)(C)C)=C1	2968.5	Semi standard non polar	33892256
Dictyoquinazol A,1TBDMS,isomer #1	COC1=CC=C(N2C=NC3=CC=C(OC)C=C3C2=O)C(CO[Si](C)(C)C(C)(C)C)=C1	3183.3	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 - Dictyoquinazol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0490000000-47cae49841934b5a3d51	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dictyoquinazol A GC-MS (1 TMS) - 70eV, Positive	splash10-00rb-5925000000-13febd15c8d239ef13ce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dictyoquinazol A 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 - Dictyoquinazol A 10V, Positive-QTOF	splash10-03dj-0097000000-394e4ef468e999aa0bcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Positive-QTOF	splash10-0002-0192000000-140daee3eba03fa6be3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Positive-QTOF	splash10-0170-2980000000-e216f3e8c826ef2e46b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Negative-QTOF	splash10-03di-0039000000-553584e30508d997807a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Negative-QTOF	splash10-001i-0092000000-3b98c2b091274b46ab38	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Negative-QTOF	splash10-004i-0960000000-2d17d667ef81c45765f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Negative-QTOF	splash10-03di-0029000000-f19aac3b9b9ad97df643	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Negative-QTOF	splash10-01q9-0193000000-b7314c38050b62b50d12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Negative-QTOF	splash10-0gbi-0090000000-56fff3f5e1c7d0b170b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 10V, Positive-QTOF	splash10-03di-0019000000-364d6902d6fca7b91842	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 20V, Positive-QTOF	splash10-01ot-0094000000-ea26d4ce60e53413747b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol A 40V, Positive-QTOF	splash10-05u2-0970000000-97d53b510d77d3241828	2021-09-23	Wishart 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

FDB020169

KNApSAcK ID

C00045852

Chemspider ID

552712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637050

PDB ID

Not Available

ChEBI ID

169764

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 Dictyoquinazol A (HMDB0040435)

MOL for HMDB0040435 (Dictyoquinazol A)

3D MOL for HMDB0040435 (Dictyoquinazol A)

3D SDF for HMDB0040435 (Dictyoquinazol A)

3D-SDF for HMDB0040435 (Dictyoquinazol A)

PDB for HMDB0040435 (Dictyoquinazol A)

3D PDB for HMDB0040435 (Dictyoquinazol A)

SMILES for HMDB0040435 (Dictyoquinazol A)

INCHI for HMDB0040435 (Dictyoquinazol A)

Structure for HMDB0040435 (Dictyoquinazol A)

3D Structure for HMDB0040435 (Dictyoquinazol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra