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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:05 UTC

Update Date

2022-03-07 02:53:32 UTC

HMDB ID

HMDB0032983

Secondary Accession Numbers

HMDB32983

Metabolite Identification

Common Name

1-Hydroxy-10-methylacridone

Description

1-Hydroxy-10-methylacridone 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. 1-Hydroxy-10-methylacridone has been detected, but not quantified in, herbs and spices. This could make 1-hydroxy-10-methylacridone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hydroxy-10-methylacridone.

Structure

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

HMDB0032983
     RDKit          3D
1-Hydroxy-10-methylacridone
 28 30  0  0  0  0  0  0  0  0999 V2000
    0.3093   -2.5937   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.1962   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.4446   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.0521   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2749   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.0948   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    1.7272   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.9294   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.5867    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.8428    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.8415    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.4892    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.8711    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.7640    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -0.6118    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2687    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.5411    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -2.8693    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -3.2984   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -2.8206   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -2.1270   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.7523   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    1.7281   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.7834    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    3.4093    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    1.3115    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.1884    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.3400   -0.0069 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
 16 17  2  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv0541 05061306502D          

 17 19  0  0  0  0            999 V2000
    2.8579    3.3000    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    2.4750    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
    0.7145    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032983

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3

> <INCHI_KEY>
NHYDBJFGZCQFEO-UHFFFAOYSA-N

> <FORMULA>
C14H11NO2

> <MOLECULAR_WEIGHT>
225.2426

> <EXACT_MASS>
225.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.606563571247428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-10-methyl-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.4693895566666666

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.126002683985716

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5400278686078436

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
65.93930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-10-methylacridin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032983
     RDKit          3D
1-Hydroxy-10-methylacridone
 28 30  0  0  0  0  0  0  0  0999 V2000
    0.3093   -2.5937   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.1962   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.4446   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.0521   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2749   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.0948   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    1.7272   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.9294   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.5867    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.8428    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.8415    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.4892    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.8711    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.7640    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -0.6118    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2687    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.5411    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -2.8693    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -3.2984   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -2.8206   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -2.1270   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.7523   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    1.7281   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.7834    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    3.4093    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    1.3115    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.1884    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.3400   -0.0069 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
 16 17  2  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   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   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   10   14                                                  
CONECT   10    6    9   15                                                  
CONECT   11    7   13   15                                                  
CONECT   12    8   13   16                                                  
CONECT   13   11   12   14                                                  
CONECT   14    9   13   17                                                  
CONECT   15    1   10   11                                                  
CONECT   16   12                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0032983
HETATM    1  C1  UNL     1       0.309  -2.594  -0.078  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.126  -1.196  -0.036  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.255  -0.445  -0.045  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.518  -1.052  -0.095  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.666  -0.275  -0.104  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.559   1.095  -0.064  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.336   1.727  -0.015  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.202   0.929  -0.007  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.003   1.587   0.043  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.092   2.843   0.079  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.154   0.841   0.053  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.347   1.489   0.102  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.365   2.871   0.140  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.524   0.764   0.114  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.423  -0.612   0.074  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.215  -1.269   0.024  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.048  -0.541   0.013  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.985  -2.869   0.789  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.472  -3.298  -0.077  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.938  -2.821  -0.994  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.593  -2.127  -0.126  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.645  -0.752  -0.143  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.440   1.728  -0.070  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.210   2.783   0.017  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.226   3.409   0.177  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.438   1.311   0.152  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.342  -1.188   0.082  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.132  -2.340  -0.007  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
END

HMDB0032983
     RDKit          3D
1-Hydroxy-10-methylacridone
 28 30  0  0  0  0  0  0  0  0999 V2000
    0.3093   -2.5937   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.1962   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548   -0.4446   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.0521   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2749   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.0948   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    1.7272   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.9294   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.5867    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    2.8428    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.8415    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.4892    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.8711    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    0.7640    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -0.6118    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2687    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.5411    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -2.8693    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -3.2984   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -2.8206   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -2.1270   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.7523   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    1.7281   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.7834    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    3.4093    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    1.3115    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424   -1.1884    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.3400   -0.0069 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
 16 17  2  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-N-methylacridone	HMDB
1-Hydroxy-10-methyl-9,10-dihydroacrid-9-one	MeSH, HMDB

Chemical Formula

C₁₄H₁₁NO₂

Average Molecular Weight

225.2426

Monoisotopic Molecular Weight

225.078978601

IUPAC Name

1-hydroxy-10-methyl-9,10-dihydroacridin-9-one

Traditional Name

1-hydroxy-10-methylacridin-9-one

CAS Registry Number

16584-54-6

SMILES

CN1C2=CC=CC=C2C(=O)C2=C1C=CC=C2O

InChI Identifier

InChI=1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3

InChI Key

NHYDBJFGZCQFEO-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0244288)

Process

Not Available

Role

Biological role

metabolite (HMDB: HMDB0244288)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192 - 194 °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	0.74 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.47	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.94 m³·mol⁻¹	ChemAxon
Polarizability	23.61 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]+	150.517	31661259
DarkChem	[M-H]-	150.222	31661259
DeepCCS	[M+H]+	142.23	30932474
DeepCCS	[M-H]-	139.834	30932474
DeepCCS	[M-2H]-	173.422	30932474
DeepCCS	[M+Na]+	148.219	30932474
AllCCS	[M+H]+	148.0	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	151.8	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-10-methylacridone	CN1C2=CC=CC=C2C(=O)C2=C1C=CC=C2O	3096.6	Standard polar	33892256
1-Hydroxy-10-methylacridone	CN1C2=CC=CC=C2C(=O)C2=C1C=CC=C2O	2202.0	Standard non polar	33892256
1-Hydroxy-10-methylacridone	CN1C2=CC=CC=C2C(=O)C2=C1C=CC=C2O	2697.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-10-methylacridone,1TMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=CC=C21	2483.9	Semi standard non polar	33892256
1-Hydroxy-10-methylacridone,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C21	2698.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-10-methylacridone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-0940000000-28aba7ea0ea5bab9d901	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-10-methylacridone GC-MS (1 TMS) - 70eV, Positive	splash10-0feb-3890000000-d79cf12f5aa418621cc0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-10-methylacridone 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 - 1-Hydroxy-10-methylacridone 10V, Positive-QTOF	splash10-004i-0090000000-fb07f7e671e8eb5c3a43	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 20V, Positive-QTOF	splash10-004i-0090000000-97ae804cad5ca8e1a111	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 40V, Positive-QTOF	splash10-0imi-4890000000-7c55e8d20cb3a738c9c4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 10V, Negative-QTOF	splash10-00di-0090000000-9ad70495625d61801bd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 20V, Negative-QTOF	splash10-00di-0090000000-8cf7800497b0d04c1bbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 40V, Negative-QTOF	splash10-0abd-4790000000-34a2d25904fe12b70594	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 10V, Negative-QTOF	splash10-00di-0090000000-9de6398b2721f078678f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 20V, Negative-QTOF	splash10-00di-0090000000-9de6398b2721f078678f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 40V, Negative-QTOF	splash10-00kb-2920000000-135e0e31baf7a4c00d20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 10V, Positive-QTOF	splash10-004i-0090000000-86395f6d1953bbb88d81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 20V, Positive-QTOF	splash10-004i-0090000000-b8d01140edd055bcfe45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-10-methylacridone 40V, Positive-QTOF	splash10-004j-9620000000-16612c60666ea9f10b46	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB010970

KNApSAcK ID

C00024231

Chemspider ID

4525747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5376484

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 1-Hydroxy-10-methylacridone (HMDB0032983)

MOL for HMDB0032983 (1-Hydroxy-10-methylacridone)

3D MOL for HMDB0032983 (1-Hydroxy-10-methylacridone)

3D SDF for HMDB0032983 (1-Hydroxy-10-methylacridone)

3D-SDF for HMDB0032983 (1-Hydroxy-10-methylacridone)

PDB for HMDB0032983 (1-Hydroxy-10-methylacridone)

3D PDB for HMDB0032983 (1-Hydroxy-10-methylacridone)

SMILES for HMDB0032983 (1-Hydroxy-10-methylacridone)

INCHI for HMDB0032983 (1-Hydroxy-10-methylacridone)

Structure for HMDB0032983 (1-Hydroxy-10-methylacridone)

3D Structure for HMDB0032983 (1-Hydroxy-10-methylacridone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra