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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:58 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040441

Secondary Accession Numbers

HMDB40441

Metabolite Identification

Common Name

Dictyoquinazol B

Description

Dictyoquinazol B 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 B 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 b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dictyoquinazol B.

Structure

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

HMDB0040441
     RDKit          3D
Dictyoquinazol B
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.1824    2.3482    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    1.9348    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    0.9476    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.2199   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.7329   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.9421   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.2267    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.7140    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.5562    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.5996    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.0043    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.4182    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    2.0866    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.4100    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    2.1594    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.8008    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.0116    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.7303    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -2.1867    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -3.0375   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.1536   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.6909   -1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.8432   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -3.3206   -2.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566    2.0071   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    2.3160    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508    3.4849    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.3732   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.3471   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.2749    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.1416    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -1.5821    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.8917    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    3.1508    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    2.7120   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.5896    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.9760   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.5188    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -2.3905   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -2.4930    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -3.2290   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.1958   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.7628   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -3.4250   -1.7534 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 18 11  1  0
 22  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
M  END

  Mrv0541 05061311502D          

 24 26  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    5.0013    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
    4.2868    0.8250    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
    5.7158    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
    5.0013   -1.2375    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   -2.4750    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
    5.0013   -0.4125    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
    5.7158    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  2  0  0  0  0
 15  7  1  0  0  0  0
 16  4  2  0  0  0  0
 16  8  1  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  2  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040441

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3

> <INCHI_KEY>
ZPMNGXXERQAMJD-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O4

> <MOLECULAR_WEIGHT>
328.3624

> <EXACT_MASS>
328.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13180032464319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.7147242203333335

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.865648107687896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.383314207147836

> <JCHEM_POLAR_SURFACE_AREA>
62.24000000000001

> <JCHEM_REFRACTIVITY>
91.17039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040441
     RDKit          3D
Dictyoquinazol B
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.1824    2.3482    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    1.9348    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    0.9476    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.2199   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.7329   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.9421   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.2267    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.7140    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.5562    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.5996    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.0043    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.4182    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    2.0866    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.4100    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    2.1594    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.8008    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.0116    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.7303    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -2.1867    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -3.0375   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.1536   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.6909   -1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.8432   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -3.3206   -2.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566    2.0071   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    2.3160    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508    3.4849    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.3732   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.3471   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.2749    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.1416    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -1.5821    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.8917    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    3.1508    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    2.7120   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.5896    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.9760   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.5188    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -2.3905   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -2.4930    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -3.2290   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.1958   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.7628   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -3.4250   -1.7534 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 18 11  1  0
 22  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    5   15                                                       
CONECT    4    6   16                                                       
CONECT    5    3   17                                                       
CONECT    6    4   18                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   13   19                                                       
CONECT   10   14   21                                                       
CONECT   11   19   20                                                       
CONECT   12   20   22                                                       
CONECT   13    7    9   17                                                  
CONECT   14    8   10   18                                                  
CONECT   15    3    7   23                                                  
CONECT   16    4    8   24                                                  
CONECT   17    5   13   20                                                  
CONECT   18    6   14   19                                                  
CONECT   19    9   11   18                                                  
CONECT   20   11   12   17                                                  
CONECT   21   10                                                            
CONECT   22   12                                                            
CONECT   23    1   15                                                       
CONECT   24    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0040441
HETATM    1  C1  UNL     1      -6.182   2.348   0.704  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.937   1.935   1.129  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.169   0.948   0.520  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.533   0.220  -0.573  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.677  -0.733  -1.127  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.416  -0.942  -0.558  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.045  -0.227   0.546  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.909   0.714   1.087  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.691  -0.556   1.119  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.289  -0.600   0.042  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.567  -0.004   0.229  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.564   1.418   0.322  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.710   2.087   0.319  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.914   1.410   0.221  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.058   2.159   0.225  1.00  0.00           O  
HETATM   16  C13 UNL     1       6.384   1.801   0.128  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.888   0.012   0.135  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.698  -0.730   0.139  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.796  -2.187   0.352  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.150  -3.037  -0.458  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.062  -1.154  -1.219  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.430  -1.691  -1.250  1.00  0.00           N  
HETATM   23  C18 UNL     1      -1.770  -2.843  -1.921  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.970  -3.321  -2.828  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.457   2.007  -0.317  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.001   2.316   1.441  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.051   3.485   0.533  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.508   0.373  -1.041  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.933  -1.347  -1.974  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.618   1.275   1.925  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.465   0.142   1.924  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.782  -1.582   1.558  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.574   1.892   0.401  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.716   3.151   0.373  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.918   2.712  -0.308  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.857   1.590   1.090  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.458   0.976  -0.629  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.836  -0.519   0.066  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.926  -2.391  -0.016  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.929  -2.493   1.419  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.554  -3.229  -1.300  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.152  -0.196  -1.901  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.633  -1.763  -1.769  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.663  -3.425  -1.753  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   30
CONECT    9   10   31   32
CONECT   10   11   21
CONECT   11   12   12   18
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   17
CONECT   15   16
CONECT   16   35   36   37
CONECT   17   18   18   38
CONECT   18   19
CONECT   19   20   39   40
CONECT   20   41
CONECT   21   22   42   43
CONECT   22   23
CONECT   23   24   24   44
END

HMDB0040441
     RDKit          3D
Dictyoquinazol B
 44 46  0  0  0  0  0  0  0  0999 V2000
   -6.1824    2.3482    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368    1.9348    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    0.9476    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.2199   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.7329   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.9421   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.2267    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.7140    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.5562    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.5996    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.0043    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.4182    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    2.0866    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.4100    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    2.1594    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.8008    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879    0.0116    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.7303    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -2.1867    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -3.0375   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -1.1536   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.6909   -1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -2.8432   -1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -3.3206   -2.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566    2.0071   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    2.3160    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508    3.4849    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    0.3732   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -1.3471   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.2749    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.1416    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -1.5821    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    1.8917    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    3.1508    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    2.7120   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.5896    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.9760   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.5188    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -2.3905   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -2.4930    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -3.2290   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.1958   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -1.7628   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -3.4250   -1.7534 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 18 11  1  0
 22  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Formyl-1,2,3,4-tetrahydro-3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxyquinazoline	HMDB
Dictyoquinazol b	MeSH

Chemical Formula

C₁₈H₂₀N₂O₄

Average Molecular Weight

328.3624

Monoisotopic Molecular Weight

328.142307138

IUPAC Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde

Traditional Name

3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-2,4-dihydroquinazoline-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1

InChI Identifier

InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3

InChI Key

ZPMNGXXERQAMJD-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
Anisole
Benzyl alcohol
Phenol ether
Dialkylarylamine
Aniline or substituted anilines
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Aromatic alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040441)
Cytoplasm (HMDB: HMDB0040441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040441)

Source

Exogenous

Exogenous (HMDB: HMDB0040441)

Food

Food (HMDB: HMDB0040441)

Plant (HMDB: HMDB0040441)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040441)

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	0.58 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.71	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.17 m³·mol⁻¹	ChemAxon
Polarizability	35.13 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]+	177.963	31661259
DarkChem	[M-H]-	179.283	31661259
DeepCCS	[M+H]+	183.143	30932474
DeepCCS	[M-H]-	180.785	30932474
DeepCCS	[M-2H]-	214.169	30932474
DeepCCS	[M+Na]+	189.396	30932474
AllCCS	[M+H]+	177.6	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dictyoquinazol B	COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1	4144.1	Standard polar	33892256
Dictyoquinazol B	COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1	2739.7	Standard non polar	33892256
Dictyoquinazol B	COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1	3126.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dictyoquinazol B,1TMS,isomer #1	COC1=CC=C2C(=C1)CN(C1=CC=C(OC)C=C1CO[Si](C)(C)C)CN2C=O	3073.8	Semi standard non polar	33892256
Dictyoquinazol B,1TBDMS,isomer #1	COC1=CC=C2C(=C1)CN(C1=CC=C(OC)C=C1CO[Si](C)(C)C(C)(C)C)CN2C=O	3325.0	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-0695000000-aac7d6222195b0155443	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dictyoquinazol B GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3409000000-028622b05fd57f7171b1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dictyoquinazol B 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 B 10V, Positive-QTOF	splash10-0udi-0039000000-7c0948e29535d9d9dc12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 20V, Positive-QTOF	splash10-001i-0094000000-c38f22c7d72df5678c88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 40V, Positive-QTOF	splash10-0540-0390000000-0bd77552bcfdeee70026	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 10V, Negative-QTOF	splash10-002b-0093000000-cce7af68775bf6c042cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 20V, Negative-QTOF	splash10-0159-0090000000-94f2b99949ad32c87ae9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 40V, Negative-QTOF	splash10-00l6-0290000000-6bb5e90360a6550713cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 10V, Positive-QTOF	splash10-004i-0009000000-ec9126c93ba50a31f797	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 20V, Positive-QTOF	splash10-01t9-0229000000-ce44b64652505a0d93de	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 40V, Positive-QTOF	splash10-0f89-1920000000-52060ba93e239942c9ea	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 10V, Negative-QTOF	splash10-004i-0069000000-6386b73f5b5cae727373	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 20V, Negative-QTOF	splash10-0159-0090000000-e8f802ebb6ad1517c6a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dictyoquinazol B 40V, Negative-QTOF	splash10-02ai-1390000000-e650587869c9ea39bc2e	2021-09-25	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

FDB020192

KNApSAcK ID

C00045853

Chemspider ID

9078825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10903565

PDB ID

Not Available

ChEBI ID

174418

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 B (HMDB0040441)

MOL for HMDB0040441 (Dictyoquinazol B)

3D MOL for HMDB0040441 (Dictyoquinazol B)

3D SDF for HMDB0040441 (Dictyoquinazol B)

3D-SDF for HMDB0040441 (Dictyoquinazol B)

PDB for HMDB0040441 (Dictyoquinazol B)

3D PDB for HMDB0040441 (Dictyoquinazol B)

SMILES for HMDB0040441 (Dictyoquinazol B)

INCHI for HMDB0040441 (Dictyoquinazol B)

Structure for HMDB0040441 (Dictyoquinazol B)

3D Structure for HMDB0040441 (Dictyoquinazol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra