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Showing metabocard for Methylmethaqualone (HMDB0254655)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:02:26 UTC
Update Date2021-09-26 23:08:47 UTC
HMDB IDHMDB0254655
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylmethaqualone
DescriptionMethylmethaqualone 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. Based on a literature review very few articles have been published on Methylmethaqualone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylmethaqualone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylmethaqualone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254655 (Methylmethaqualone)

  Mrv1652309112116022D          

 20 22  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    1.4289    0.0000    0.0000 N   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
    2.8579    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
    3.5724   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  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
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254655 (Methylmethaqualone)

HMDB0254655
     RDKit          3D
Methylmethaqualone
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1482    1.2620    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    0.9116    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.5614    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.2326    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    0.2927    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -0.0343    0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -1.1769    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.1005    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.4565    0.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -0.6689    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.9279    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554   -0.0855   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444    1.0746   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.3496   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.4975   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    0.7758   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.8304   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.3465   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.3483   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.0374   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    1.0745   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    0.5944    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    2.3027    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    2.2980    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    1.7207    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -3.0365    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.5763    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -2.4155    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -1.8339    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.2889   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    1.7741   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.2582   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.2203   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -1.3572   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.3549   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -0.5447   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 16  6  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END
Download

3D SDF for HMDB0254655 (Methylmethaqualone)

  Mrv1652309112116022D          

 20 22  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    1.4289    0.0000    0.0000 N   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
    2.8579    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
    3.5724   -1.2375    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  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
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254655

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C=C1)N1C(C)=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3

> <INCHI_KEY>
MPMDMUROZIYIIM-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O

> <MOLECULAR_WEIGHT>
264.328

> <EXACT_MASS>
264.126263143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.629574839015817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dimethylphenyl)-2-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.6819177943333345

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2181441723642967

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
82.1466

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylmethaqualone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254655 (Methylmethaqualone)

HMDB0254655
     RDKit          3D
Methylmethaqualone
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1482    1.2620    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    0.9116    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.5614    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.2326    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    0.2927    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -0.0343    0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -1.1769    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.1005    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.4565    0.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -0.6689    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -0.9279    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554   -0.0855   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444    1.0746   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.3496   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.4975   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    0.7758   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    1.8304   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -0.3465   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.3483   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.0374   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    1.0745   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    0.5944    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    2.3027    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    2.2980    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    1.7207    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -3.0365    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.5763    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -2.4155    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -1.8339    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.2889   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477    1.7741   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.2582   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.2203   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -1.3572   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.3549   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -0.5447   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 16  6  1  0
 15 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 19 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
M  END
Download

PDB for HMDB0254655 (Methylmethaqualone)

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      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17                                                            
CONECT   19    9                                                            
CONECT   20    4                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END
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3D PDB for HMDB0254655 (Methylmethaqualone)

COMPND    HMDB0254655
HETATM    1  C1  UNL     1       5.148   1.262   0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.691   0.912   0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.886   1.561   1.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.532   1.233   1.062  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.998   0.293   0.215  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.379  -0.034   0.258  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.827  -1.177   0.856  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.168  -2.100   1.480  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.144  -1.456   0.878  1.00  0.00           N  
HETATM   10  C8  UNL     1      -3.076  -0.669   0.338  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.422  -0.928   0.345  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.355  -0.085  -0.227  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.944   1.075  -0.839  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.593   1.350  -0.855  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.656   0.497  -0.277  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.307   0.776  -0.295  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.918   1.830  -0.850  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.811  -0.346  -0.692  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.210  -1.348  -1.585  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.176  -0.037  -0.750  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.579   1.075  -0.936  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.723   0.594   0.773  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.338   2.303   0.344  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.299   2.298   1.693  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.869   1.721   1.767  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.274  -3.036   0.887  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.140  -1.576   1.570  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.147  -2.416   2.500  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.776  -1.834   0.820  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.418  -0.289  -0.222  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.648   1.774  -1.306  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.250   2.258  -1.332  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.126  -1.220  -1.643  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.666  -1.357  -2.597  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.424  -2.355  -1.124  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.803  -0.545  -1.465  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   20
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   18
CONECT    6    7   16
CONECT    7    8    9    9
CONECT    8   26   27   28
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16
CONECT   16   17   17
CONECT   18   19   20   20
CONECT   19   33   34   35
CONECT   20   36
END
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SMILES for HMDB0254655 (Methylmethaqualone)

CC1=CC(C)=C(C=C1)N1C(C)=NC2=CC=CC=C2C1=O
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INCHI for HMDB0254655 (Methylmethaqualone)

InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(2,4-Dimethylphenyl)-2-methylquinazolin-4(3H)-oneHMDB
Chemical FormulaC17H16N2O
Average Molecular Weight264.328
Monoisotopic Molecular Weight264.126263143
IUPAC Name3-(2,4-dimethylphenyl)-2-methyl-3,4-dihydroquinazolin-4-one
Traditional Namemethylmethaqualone
CAS Registry NumberNot Available
SMILES
CC1=CC(C)=C(C=C1)N1C(C)=NC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3
InChI KeyMPMDMUROZIYIIM-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • M-xylene
  • Xylene
  • Pyrimidone
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylmethaqualone
METLIN IDNot Available
PubChem Compound63382
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]