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Showing metabocard for 2-Hydroxyxanthone (HMDB0032997)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:09 UTC
Update Date2022-03-07 02:53:33 UTC
HMDB IDHMDB0032997
Secondary Accession Numbers
  • HMDB32997
Metabolite Identification
Common Name2-Hydroxyxanthone
Description2-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. 2-Hydroxyxanthone exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Within the cell, 2-hydroxyxanthone is primarily located in the membrane (predicted from logP). Outside of the human body, 2-hydroxyxanthone can be found in fruits, herbs and spices, and mammee apple. This makes 2-hydroxyxanthone a potential biomarker for the consumption of these food products.
Structure
Data?1563862336
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032997 (2-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
    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
    0.7145    2.0625    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
    1.4289    0.8250    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
    2.1434    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
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3D MOL for HMDB0032997 (2-Hydroxyxanthone)

HMDB0032997
     RDKit          3D
2-Hydroxyxanthone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.1078    2.4681    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2255    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    0.5861    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    1.3065    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.6648    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.7043   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -1.4261   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.7844   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.4535   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -0.8970    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -1.6554   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.0556    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.3068    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887    0.9097    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    1.0723    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    0.4618    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    2.3760    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    1.2374    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754   -1.1810   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.4999   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.7216   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -1.6436    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.2458   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    2.1616    0.5387 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
 12 13  2  0
 13 14  1  0
 13 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
 11 21  1  0
 12 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0032997 (2-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
    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
    0.7145    2.0625    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
    1.4289    0.8250    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
    2.1434    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032997

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1

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

> <INCHI_KEY>
WSACHQJPCNOREV-UHFFFAOYSA-N

> <FORMULA>
C13H8O3

> <MOLECULAR_WEIGHT>
212.2008

> <EXACT_MASS>
212.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34822063535274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.6560748986666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.111797945639948

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9420641139282795

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.79720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032997 (2-Hydroxyxanthone)

HMDB0032997
     RDKit          3D
2-Hydroxyxanthone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.1078    2.4681    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2255    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    0.5861    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    1.3065    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.6648    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.7043   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -1.4261   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.7844   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857   -1.4535   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -0.8970    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -1.6554   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.0556    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    0.3068    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887    0.9097    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    1.0723    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    0.4618    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    2.3760    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    1.2374    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754   -1.1810   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.4999   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.7216   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -1.6436    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    1.2458   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    2.1616    0.5387 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
 12 13  2  0
 13 14  1  0
 13 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
 11 21  1  0
 12 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

PDB for HMDB0032997 (2-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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   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       4.001   2.310   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   1.540   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    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    8   10                                                       
CONECT    8    5    7   14                                                  
CONECT    9    3   11   13                                                  
CONECT   10    7   12   13                                                  
CONECT   11    4    9   16                                                  
CONECT   12    6   10   16                                                  
CONECT   13    9   10   15                                                  
CONECT   14    8                                                            
CONECT   15   13                                                            
CONECT   16   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0032997 (2-Hydroxyxanthone)

COMPND    HMDB0032997
HETATM    1  O1  UNL     1       0.108   2.468   0.457  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.185   1.226   0.280  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.393   0.586   0.127  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.583   1.306   0.165  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.797   0.665   0.011  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.813  -0.704  -0.181  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.622  -1.426  -0.219  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.410  -0.784  -0.066  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.286  -1.454  -0.100  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.901  -0.897   0.040  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.061  -1.655  -0.005  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.292  -1.056   0.144  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.350   0.307   0.337  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.589   0.910   0.487  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.208   1.072   0.384  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.968   0.462   0.234  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.541   2.376   0.316  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.730   1.237   0.042  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.775  -1.181  -0.298  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.641  -2.500  -0.370  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.969  -2.722  -0.158  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.222  -1.644   0.111  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.073   1.246  -0.340  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.253   2.162   0.539  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   21
CONECT   12   13   13   22
CONECT   13   14   15
CONECT   14   23
CONECT   15   16   16   24
END
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SMILES for HMDB0032997 (2-Hydroxyxanthone)

OC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1
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INCHI for HMDB0032997 (2-Hydroxyxanthone)

InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-9H-xanthen-9-oneHMDB
2-Hydroxy-9H-xanthen-9-one, 9ciHMDB
2-Hydroxy-xanthen-9-oneHMDB
Chemical FormulaC13H8O3
Average Molecular Weight212.2008
Monoisotopic Molecular Weight212.047344122
IUPAC Name2-hydroxy-9H-xanthen-9-one
Traditional Name2-hydroxyxanthen-9-one
CAS Registry Number1915-98-6
SMILES
OC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1
InChI Identifier
InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H
InChI KeyWSACHQJPCNOREV-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-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 Point241 - 241.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.03ALOGPS
logP2.66ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.11ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.8 m³·mol⁻¹ChemAxon
Polarizability21.35 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]+145.96531661259
DarkChem[M-H]-145.77931661259
DeepCCS[M+H]+148.48730932474
DeepCCS[M-H]-146.09230932474
DeepCCS[M-2H]-179.32630932474
DeepCCS[M+Na]+154.4130932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.132859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-144.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.1 minutes32390414
Predicted by Siyang on May 30, 202211.7603 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1916.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid377.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid157.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid352.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid393.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid530.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid979.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid392.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1216.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid347.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate376.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA232.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water43.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxyxanthoneOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C13025.6Standard polar33892256
2-HydroxyxanthoneOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C12143.9Standard non polar33892256
2-HydroxyxanthoneOC1=CC2=C(OC3=CC=CC=C3C2=O)C=C12227.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyxanthone,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2OC3=CC=CC=C3C(=O)C2=C12389.8Semi standard non polar33892256
2-Hydroxyxanthone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC=CC=C3C(=O)C2=C12596.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyxanthone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-2940000000-fdb42fb31cc586f2cf712017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyxanthone GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-8690000000-13d9a60775f7ba5092ac2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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 - 2-Hydroxyxanthone 10V, Positive-QTOFsplash10-03di-0090000000-774e3b87a26903a6c7c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 20V, Positive-QTOFsplash10-03di-0090000000-59669cd338e5e1329a4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 40V, Positive-QTOFsplash10-03di-4890000000-c79d48c008148e646a412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 10V, Negative-QTOFsplash10-03di-0090000000-5fe1141b62c4d6f1dcc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 20V, Negative-QTOFsplash10-03di-0090000000-7f9342b4bbd3189a5a0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 40V, Negative-QTOFsplash10-03dr-2970000000-9a05c184570732b8f70d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 10V, Negative-QTOFsplash10-03di-0090000000-fa5c46c2572ef8a7bf102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 20V, Negative-QTOFsplash10-03di-0090000000-fa5c46c2572ef8a7bf102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 40V, Negative-QTOFsplash10-001i-0920000000-6c3cc596a1f42f14c9302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 10V, Positive-QTOFsplash10-03di-0090000000-7d2e191c18d3f0b0ca512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 20V, Positive-QTOFsplash10-03di-0090000000-7d2e191c18d3f0b0ca512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyxanthone 40V, Positive-QTOFsplash10-004i-9610000000-b8e951fc90094ea34c0c2021-09-25Wishart 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 IDFDB010986
KNApSAcK IDC00035014
Chemspider ID67281
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74708
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.. .