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Showing metabocard for 4-Hydroxyxanthone (HMDB0032999)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:10 UTC
Update Date2022-03-07 02:53:33 UTC
HMDB IDHMDB0032999
Secondary Accession Numbers
  • HMDB32999
Metabolite Identification
Common Name4-Hydroxyxanthone
Description4-Hydroxyxanthone belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 4-Hydroxyxanthone has been detected, but not quantified in, fruits. This could make 4-hydroxyxanthone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Hydroxyxanthone.
Structure
Data?1563862336
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032999 (4-Hydroxyxanthone)


  Mrv0541 05061306512D          

 16 18  0  0  0  0            999 V2000
    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    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
    1.4289    0.8250    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    2.4750    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
    2.1434    1.2375    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
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032999 (4-Hydroxyxanthone)

HMDB0032999
     RDKit          3D
4-Hydroxyxanthone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.2290   -2.6352   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.4115   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -0.6635   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.2392   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -0.5041   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    0.8523    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.4391    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.6926    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.2310    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    0.5571    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.1735    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5316    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    0.4833    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.8728   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -1.5211   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.8047   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -2.3059   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -0.9748   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    1.4288    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    2.4944    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    3.1520    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    0.9541    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -1.4625   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -2.5943   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 10  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0032999 (4-Hydroxyxanthone)


  Mrv0541 05061306512D          

 16 18  0  0  0  0            999 V2000
    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    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
    1.4289    0.8250    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    2.4750    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
    2.1434    1.2375    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
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032999

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC2=C1OC1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H

> <INCHI_KEY>
KBQFPPUAIJHDCO-UHFFFAOYSA-N

> <FORMULA>
C13H8O3

> <MOLECULAR_WEIGHT>
212.2008

> <EXACT_MASS>
212.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.234477800386635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.6560748986666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.898009189044782

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3644441539301555

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.79720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032999 (4-Hydroxyxanthone)

HMDB0032999
     RDKit          3D
4-Hydroxyxanthone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.2290   -2.6352   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -1.4115   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -0.6635   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -1.2392   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -0.5041   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    0.8523    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.4391    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    0.6926    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    1.2310    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    0.5571    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.1735    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.5316    0.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    0.4833    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.8728   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -1.5211   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.8047   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -2.3059   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -0.9748   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    1.4288    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    2.4944    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    3.1520    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    0.9541    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -1.4625   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282   -2.5943   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 10  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0032999 (4-Hydroxyxanthone)

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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    1    8                                                       
CONECT    5    3    9                                                       
CONECT    6    3   10                                                       
CONECT    7    2   11                                                       
CONECT    8    4   11   12                                                  
CONECT    9    5   12   13                                                  
CONECT   10    6   13   14                                                  
CONECT   11    7    8   16                                                  
CONECT   12    8    9   15                                                  
CONECT   13    9   10   16                                                  
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0032999 (4-Hydroxyxanthone)

COMPND    HMDB0032999
HETATM    1  O1  UNL     1       0.229  -2.635  -0.425  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.138  -1.412  -0.227  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.315  -0.663  -0.091  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.565  -1.239  -0.169  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.729  -0.504  -0.036  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.596   0.852   0.183  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.350   1.439   0.263  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.192   0.693   0.127  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.006   1.231   0.200  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.125   0.557   0.077  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.371   1.173   0.161  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.447   2.532   0.381  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.557   0.483   0.034  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.510  -0.873  -0.185  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.270  -1.521  -0.275  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.098  -0.805  -0.144  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.637  -2.306  -0.342  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.715  -0.975  -0.100  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.523   1.429   0.288  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.243   2.494   0.433  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.680   3.152   0.491  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.529   0.954   0.099  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.411  -1.463  -0.292  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.228  -2.594  -0.449  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   12   21
CONECT   13   14   14   22
CONECT   14   15   23
CONECT   15   16   16   24
END
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SMILES for HMDB0032999 (4-Hydroxyxanthone)

OC1=CC=CC2=C1OC1=CC=CC=C1C2=O
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INCHI for HMDB0032999 (4-Hydroxyxanthone)

InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-9H-xanthen-9-one, 9ciHMDB
4-HydroxyxanthoneMeSH
Chemical FormulaC13H8O3
Average Molecular Weight212.2008
Monoisotopic Molecular Weight212.047344122
IUPAC Name4-hydroxy-9H-xanthen-9-one
Traditional Name4-hydroxyxanthen-9-one
CAS Registry Number14686-63-6
SMILES
OC1=CC=CC2=C1OC1=CC=CC=C1C2=O
InChI Identifier
InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H
InChI KeyKBQFPPUAIJHDCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthones
Alternative Parents
Substituents
  • Xanthone
  • Chromone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point245 - 246 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.04ALOGPS
logP2.66ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.8 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.71431661259
DarkChem[M-H]-143.31431661259
DeepCCS[M+H]+139.10530932474
DeepCCS[M-H]-136.71730932474
DeepCCS[M-2H]-171.85830932474
DeepCCS[M+Na]+147.03930932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-143.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HydroxyxanthoneOC1=CC=CC2=C1OC1=CC=CC=C1C2=O2964.8Standard polar33892256
4-HydroxyxanthoneOC1=CC=CC2=C1OC1=CC=CC=C1C2=O1995.7Standard non polar33892256
4-HydroxyxanthoneOC1=CC=CC2=C1OC1=CC=CC=C1C2=O2037.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyxanthone,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1OC1=CC=CC=C1C2=O2328.1Semi standard non polar33892256
4-Hydroxyxanthone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1OC1=CC=CC=C1C2=O2547.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyxanthone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-3930000000-4f3d69586e891482e9a22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyxanthone GC-MS (1 TMS) - 70eV, Positivesplash10-00yi-9880000000-978e57f00ababcc2b6f52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyxanthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyxanthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 10V, Positive-QTOFsplash10-03di-0090000000-ec1d0e2d0ef40c225dc02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 20V, Positive-QTOFsplash10-03di-0090000000-11208d93e3c96a75257b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 40V, Positive-QTOFsplash10-03di-4490000000-700515a0c54bc7b1875e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 10V, Negative-QTOFsplash10-03di-0090000000-c89f4c5b2a83455858142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 20V, Negative-QTOFsplash10-03di-0090000000-14ebf9afb7484f6784cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 40V, Negative-QTOFsplash10-03di-4890000000-ee2455f1ad8691a368b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 10V, Positive-QTOFsplash10-03di-0090000000-7d2e191c18d3f0b0ca512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 20V, Positive-QTOFsplash10-03di-0090000000-7d2e191c18d3f0b0ca512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 40V, Positive-QTOFsplash10-057i-5900000000-8ae6d022e6108d9b00e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 10V, Negative-QTOFsplash10-03di-0090000000-fa5c46c2572ef8a7bf102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 20V, Negative-QTOFsplash10-03di-0090000000-fa5c46c2572ef8a7bf102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyxanthone 40V, Negative-QTOFsplash10-01q9-1920000000-45d249edc9b06f3d0d2c2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010988
KNApSAcK IDC00042142
Chemspider ID531497
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound611428
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .