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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:23:08 UTC

Update Date

2021-09-24 06:23:08 UTC

HMDB ID

HMDB0304008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-dihydroxy-N-methylacridone

Description

1,3-dihydroxy-n-methylacridone is a member of the class of compounds known as acridones. Acridones are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. 1,3-dihydroxy-n-methylacridone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1,3-dihydroxy-n-methylacridone can be found in a number of food items such as canada blueberry, italian oregano, cashew nut, and pepper (c. annuum), which makes 1,3-dihydroxy-n-methylacridone a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304008
     RDKit          3D
1,3-dihydroxy-N-methylacridone
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.5599   -2.3191   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.9940   -0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.1771   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -0.6075   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.2094   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.4730    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.9127    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.0955    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5768    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.7330    1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.7299    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.2088    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    2.4847    1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.4094    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.8589   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.6447   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -1.3598   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.5197   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.9819   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -2.4482   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -2.7837   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.6154   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.2065   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    2.1208    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    2.9095    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.8321    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.8122    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -1.6254   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -2.3659   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  2  1  0
  8  3  1  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv1533004191519042D          

 18 20  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   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
    3.5724    1.2375    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
    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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304008

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C(O)C=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3

> <INCHI_KEY>
GDALETGZDYOOGB-UHFFFAOYSA-N

> <FORMULA>
C14H11NO3

> <MOLECULAR_WEIGHT>
241.246

> <EXACT_MASS>
241.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.664975085581165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
3.1658242349999988

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.655899941406913

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.037827344344652

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3847062659823197

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
67.9202

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxy-N-methylacridone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304008
     RDKit          3D
1,3-dihydroxy-N-methylacridone
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.5599   -2.3191   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.9940   -0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.1771   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -0.6075   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.2094   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.4730    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.9127    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.0955    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5768    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.7330    1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.7299    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.2088    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    2.4847    1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.4094    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.8589   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.6447   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -1.3598   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.5197   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.9819   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -2.4482   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -2.7837   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.6154   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.2065   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    2.1208    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    2.9095    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.8321    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.8122    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -1.6254   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -2.3659   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  2  1  0
  8  3  1  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0304008
HETATM    1  C1  UNL     1      -0.560  -2.319  -0.901  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.470  -0.994  -0.393  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.520  -0.177  -0.159  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.802  -0.607  -0.429  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.894   0.209  -0.201  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.732   1.473   0.301  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.460   1.913   0.573  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.360   1.095   0.346  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.098   1.577   0.630  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.071   2.733   1.091  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.964   0.730   0.385  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.231   1.209   0.666  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.368   2.485   1.171  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.323   0.409   0.438  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.125  -0.859  -0.069  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.263  -1.645  -0.288  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.876  -1.360  -0.356  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.785  -0.520  -0.112  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.028  -2.982  -0.139  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.048  -2.448  -1.847  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.539  -2.784  -0.985  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.961  -1.615  -0.836  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.871  -0.207  -0.441  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.581   2.121   0.483  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.261   2.910   0.975  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.288   2.832   1.374  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.301   0.812   0.667  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.751  -1.625  -1.182  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.744  -2.366  -0.760  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   18
CONECT    3    4    4    8
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   26
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   28
CONECT   17   18   18   29
END

HMDB0304008
     RDKit          3D
1,3-dihydroxy-N-methylacridone
 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.5599   -2.3191   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696   -0.9940   -0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.1771   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -0.6075   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.2094   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.4730    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.9127    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.0955    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5768    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.7330    1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    0.7299    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.2088    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    2.4847    1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.4094    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.8589   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.6447   -0.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -1.3598   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.5197   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -2.9819   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -2.4482   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -2.7837   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -1.6154   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.2065   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    2.1208    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    2.9095    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.8321    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.8122    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -1.6254   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -2.3659   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  2  1  0
  8  3  1  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxy-N-methyl-acridone	ChEBI

Chemical Formula

C₁₄H₁₁NO₃

Average Molecular Weight

241.246

Monoisotopic Molecular Weight

241.073893218

IUPAC Name

1,3-dihydroxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

1,3-dihydroxy-N-methylacridone

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC=C2C(=O)C2=C(O)C=C(O)C=C12

InChI Identifier

InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3

InChI Key

GDALETGZDYOOGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acridines (CHEBI:30306 )
a small molecule (13-DIHYDROXY-N-METHYLACRIDONE )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	3.17	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.04	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	67.92 m³·mol⁻¹	ChemAxon
Polarizability	24.66 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
AllCCS	[M+H]+	152.448	32859911
AllCCS	[M+H-H2O]+	148.326	32859911
AllCCS	[M+Na]+	157.388	32859911
AllCCS	[M+NH4]+	156.283	32859911
AllCCS	[M-H]-	155.257	32859911
AllCCS	[M+Na-2H]-	154.546	32859911
AllCCS	[M+HCOO]-	153.88	32859911
DeepCCS	[M-2H]-	184.115	30932474
DeepCCS	[M+Na]+	159.479	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 10V, Positive-QTOF	splash10-0006-0090000000-ad7b4922288ba802877c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 20V, Positive-QTOF	splash10-0006-0090000000-1e611d470dde0c2aa42a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 40V, Positive-QTOF	splash10-0fbc-3590000000-a70c488e4eb5c7d72017	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 10V, Negative-QTOF	splash10-0006-0090000000-937de43b5e664c5e98c0	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 20V, Negative-QTOF	splash10-0006-0090000000-973cdddbcd7b50b3abf4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 40V, Negative-QTOF	splash10-00dm-3890000000-b2ede39abb6c9f355e43	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 10V, Positive-QTOF	splash10-0006-0090000000-fc0fcae79a70245b48a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 20V, Positive-QTOF	splash10-0006-0090000000-fc0fcae79a70245b48a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 40V, Positive-QTOF	splash10-0imi-5950000000-6d53389c2448a1a36c5a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 10V, Negative-QTOF	splash10-0006-0090000000-07b0c215f4fcd38986cd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 20V, Negative-QTOF	splash10-0006-0090000000-07b0c215f4fcd38986cd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-dihydroxy-N-methylacridone 40V, Negative-QTOF	splash10-000g-1960000000-a0f0e64b81385a06cd94	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

5282066

PDB ID

Not Available

ChEBI ID

30306

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

Not Available

Showing metabocard for 1,3-dihydroxy-N-methylacridone (HMDB0304008)

MOL for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

3D MOL for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

3D SDF for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

3D-SDF for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

PDB for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

3D PDB for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

SMILES for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

INCHI for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

Structure for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

3D Structure for HMDB0304008 (1,3-dihydroxy-N-methylacridone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra