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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:51 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033122

Secondary Accession Numbers

HMDB33122

Metabolite Identification

Common Name

Glycosminine

Description

Glycosminine 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 Glycosminine.

Structure

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

HMDB0033122
     RDKit          3D
Glycosminine
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.2903   -2.7479    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.6188    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.4669    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.2600    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.1362    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -0.0444    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.2085    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.1634   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.0799   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2412   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.1849    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    0.8220    0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.7231    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.8498    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.7295   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.4833   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.6403   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.5119    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.3235    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.0210    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.7422    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -2.1852    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -2.0509   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    0.1029   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.1669   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    2.0713    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8078    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    2.6362   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.3937   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -1.6557   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 11  6  1  0
 18 13  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv0541 05061306562D          

 18 20  0  0  0  0            999 V2000
   -6.5174   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -0.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    2.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  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
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033122

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

> <INCHI_KEY>
ZDUVLDCZFKNYHH-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O

> <MOLECULAR_WEIGHT>
236.2686

> <EXACT_MASS>
236.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.078563622763888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.607780321

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.838551262632311

> <JCHEM_PKA_STRONGEST_BASIC>
2.7672104365902905

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
72.1118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033122
     RDKit          3D
Glycosminine
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.2903   -2.7479    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.6188    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.4669    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.2600    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.1362    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -0.0444    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.2085    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.1634   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.0799   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2412   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.1849    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    0.8220    0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.7231    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.8498    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.7295   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.4833   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.6403   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.5119    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.3235    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.0210    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.7422    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -2.1852    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -2.0509   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    0.1029   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.1669   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    2.0713    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8078    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    2.6362   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.3937   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -1.6557   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 11  6  1  0
 18 13  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  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     -12.166  -2.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.166  -4.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.499  -4.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.833  -4.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.833  -2.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.499  -1.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.499  -0.229   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.166   0.541   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.166   2.081   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -10.832   2.851   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.498   2.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.165   2.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.831   2.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.831   0.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.165  -0.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.498   0.541   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -10.832  -0.229   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0     -10.832   4.391   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17    8   16                                                       
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0033122
HETATM    1  O1  UNL     1       2.290  -2.748   0.138  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.790  -1.619   0.389  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.558  -1.467   0.903  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.023  -0.260   1.170  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.348  -0.136   1.741  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.342  -0.044   0.660  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.904  -1.209   0.167  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.836  -1.163  -0.843  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.180   0.080  -1.334  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.619   1.241  -0.842  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.691   1.185   0.164  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.784   0.822   0.899  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.021   0.723   0.385  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.771   1.850   0.119  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.052   1.729  -0.414  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.586   0.483  -0.683  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.849  -0.640  -0.422  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.568  -0.512   0.111  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.028  -2.324   1.111  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.614  -1.021   2.361  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.424   0.742   2.414  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.633  -2.185   0.553  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.300  -2.051  -1.257  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.925   0.103  -2.139  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.928   2.167  -1.265  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.242   2.071   0.562  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.322   2.808   0.342  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.611   2.636  -0.609  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.581   0.394  -1.096  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.209  -1.656  -0.611  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   19
CONECT    4    5   12   12
CONECT    5    6   20   21
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   26
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17   29
CONECT   17   18   18   30
END

HMDB0033122
     RDKit          3D
Glycosminine
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.2903   -2.7479    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -1.6188    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.4669    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.2600    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.1362    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -0.0444    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.2085    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.1634   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.0799   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2412   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.1849    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    0.8220    0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.7231    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.8498    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.7295   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    0.4833   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -0.6403   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679   -0.5119    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.3235    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.0210    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.7422    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -2.1852    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -2.0509   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    0.1029   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.1669   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    2.0713    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.8078    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    2.6362   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    0.3937   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -1.6557   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
 11  6  1  0
 18 13  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Phenylmethyl)-4(3H)-quinazolinone, 9ci	HMDB
2-(Phenylmethyl)-4-quinoxalinol	HMDB
2-Benzyl-1H-quinazolin-4-one	HMDB
2-Benzyl-3H-quinazolin-4-one	HMDB
2-Benzyl-4-hydroxyquinazoline	HMDB
2-Benzylquinazolin-4(3H)-one	HMDB
2-Phenylmethyl-4(1H)-quinazolinone	HMDB
Glycophymine	HMDB
N-Demethylarborine	HMDB

Chemical Formula

C₁₅H₁₂N₂O

Average Molecular Weight

236.2686

Monoisotopic Molecular Weight

236.094963016

IUPAC Name

2-benzyl-3,4-dihydroquinazolin-4-one

Traditional Name

2-benzyl-3H-quinazolin-4-one

CAS Registry Number

4765-56-4

SMILES

O=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

InChI Key

ZDUVLDCZFKNYHH-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
Pyrimidone
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinazolines (CHEBI:5497 )
Quinazoline alkaloids (C10688 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033122)

Cellular substructure

Membrane (HMDB: HMDB0033122)

Source

Exogenous

Food

Food (HMDB: HMDB0033122)

Not Available

Nutrient (HMDB: HMDB0033122)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	254 - 256 °C	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	0.053 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.61	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.11 m³·mol⁻¹	ChemAxon
Polarizability	25.08 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]+	153.254	31661259
DarkChem	[M-H]-	153.694	31661259
DeepCCS	[M-2H]-	184.795	30932474
DeepCCS	[M+Na]+	160.235	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.9	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycosminine	O=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12	3387.7	Standard polar	33892256
Glycosminine	O=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12	2353.0	Standard non polar	33892256
Glycosminine	O=C1NC(CC2=CC=CC=C2)=NC2=CC=CC=C12	2440.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycosminine,1TMS,isomer #1	C[Si](C)(C)N1C(CC2=CC=CC=C2)=NC2=CC=CC=C2C1=O	2369.4	Semi standard non polar	33892256
Glycosminine,1TMS,isomer #1	C[Si](C)(C)N1C(CC2=CC=CC=C2)=NC2=CC=CC=C2C1=O	2347.1	Standard non polar	33892256
Glycosminine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)=NC2=CC=CC=C2C1=O	2542.0	Semi standard non polar	33892256
Glycosminine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)=NC2=CC=CC=C2C1=O	2546.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosminine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-6590000000-33d60f3f565882c054e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycosminine 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 - Glycosminine 10V, Positive-QTOF	splash10-000i-0090000000-cded3abfd5e7cbb3643f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 20V, Positive-QTOF	splash10-000i-2190000000-0f53f34b648ae445a660	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 40V, Positive-QTOF	splash10-0006-9430000000-970a0a3b427b7001fa05	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 10V, Negative-QTOF	splash10-000i-0090000000-e67bc209cf6d660db703	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 20V, Negative-QTOF	splash10-000i-0190000000-81919e31888ade72958a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 40V, Negative-QTOF	splash10-002f-9520000000-6b7045e864e5acc31928	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 10V, Negative-QTOF	splash10-000i-0090000000-a6d786ea6ec7bd02922d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 20V, Negative-QTOF	splash10-000i-0190000000-c23b2a70726c91b1f676	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 40V, Negative-QTOF	splash10-014l-3920000000-cb49ecde189058451146	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 10V, Positive-QTOF	splash10-000i-0090000000-744b7d07a031cfe9d04b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 20V, Positive-QTOF	splash10-000i-1090000000-124d46cdad9aa99f802b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycosminine 40V, Positive-QTOF	splash10-00kf-4940000000-08157c713bab93c2ccc4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

63121

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Glycosminine (HMDB0033122)

MOL for HMDB0033122 (Glycosminine)

3D MOL for HMDB0033122 (Glycosminine)

3D SDF for HMDB0033122 (Glycosminine)

3D-SDF for HMDB0033122 (Glycosminine)

PDB for HMDB0033122 (Glycosminine)

3D PDB for HMDB0033122 (Glycosminine)

SMILES for HMDB0033122 (Glycosminine)

INCHI for HMDB0033122 (Glycosminine)

Structure for HMDB0033122 (Glycosminine)

3D Structure for HMDB0033122 (Glycosminine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra