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Showing metabocard for 1,5-Dihydroxyxanthone (HMDB0030723)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:38 UTC
Update Date2022-03-07 02:52:40 UTC
HMDB IDHMDB0030723
Secondary Accession Numbers
  • HMDB30723
Metabolite Identification
Common Name1,5-Dihydroxyxanthone
Description1,5-Dihydroxyxanthone 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. 1,5-Dihydroxyxanthone has been detected, but not quantified in, fruits and mammee apples (Mammea americana). This could make 1,5-dihydroxyxanthone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,5-Dihydroxyxanthone.
Structure
Data?1563862028
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030723 (1,5-Dihydroxyxanthone)


  Mrv0541 05061305282D          

 17 19  0  0  0  0            999 V2000
   -1.4289    0.0000    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
   -0.7145   -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
   -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
    0.0000    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
   -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
    1.4289    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
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  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
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030723 (1,5-Dihydroxyxanthone)

HMDB0030723
     RDKit          3D
1,5-Dihydroxyxanthone
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.4350   -2.1765   -1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.0914   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.7163   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -1.5412   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -1.1573   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    0.0144    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.8176    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    2.0020    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.4510    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.2031    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.8920    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.7203    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.3622    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    0.2182    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.6362   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.7583   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2799   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -2.4547   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -1.7735   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.3149    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.5749    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    2.6327    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    1.9774    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -0.0760   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.5193   -1.5206 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  2  1  0
  9  3  1  0
 17 11  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0030723 (1,5-Dihydroxyxanthone)


  Mrv0541 05061305282D          

 17 19  0  0  0  0            999 V2000
   -1.4289    0.0000    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
   -0.7145   -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
   -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
    0.0000    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
   -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
    1.4289    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
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  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
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030723

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H

> <INCHI_KEY>
APIPFXZYOMIJQG-UHFFFAOYSA-N

> <FORMULA>
C13H8O4

> <MOLECULAR_WEIGHT>
228.2002

> <EXACT_MASS>
228.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.104149838637642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.0025095769999997

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.6315495868024

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.877761265199458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.466798260801302

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.778100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030723 (1,5-Dihydroxyxanthone)

HMDB0030723
     RDKit          3D
1,5-Dihydroxyxanthone
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.4350   -2.1765   -1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -1.0914   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.7163   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -1.5412   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -1.1573   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    0.0144    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    0.8176    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    2.0020    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    0.4510    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.2031    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.8920    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.7203    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.3622    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    0.2182    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.6362   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.7583   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2799   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -2.4547   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -1.7735   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    0.3149    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.5749    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    2.6327    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    1.9774    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -0.0760   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.5193   -1.5206 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17  2  1  0
  9  3  1  0
 17 11  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
Download

PDB for HMDB0030723 (1,5-Dihydroxyxanthone)

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   11   14                                                  
CONECT    9    5   13   15                                                  
CONECT   10    6   11   17                                                  
CONECT   11    8   10   12                                                  
CONECT   12    7   11   16                                                  
CONECT   13    7    9   17                                                  
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   12                                                            
CONECT   17   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0030723 (1,5-Dihydroxyxanthone)

COMPND    HMDB0030723
HETATM    1  O1  UNL     1       0.435  -2.176  -1.285  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.250  -1.091  -0.645  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.080  -0.716  -0.403  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.091  -1.541  -0.870  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.406  -1.157  -0.623  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.632   0.014   0.068  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.613   0.818   0.523  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.860   2.002   1.222  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.298   0.451   0.286  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.310   1.203   0.711  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.940   0.892   0.508  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.964   1.720   0.977  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.271   1.362   0.745  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.590   0.218   0.069  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.565  -0.636  -0.416  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.887  -1.758  -1.080  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.254  -0.280  -0.185  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.858  -2.455  -1.410  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.222  -1.774  -0.971  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.668   0.315   0.262  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.093   2.575   1.546  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.717   2.633   1.517  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.111   1.977   1.093  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.611  -0.076  -0.121  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.534  -2.519  -1.521  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4    9
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   17   17
CONECT   16   25
END
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SMILES for HMDB0030723 (1,5-Dihydroxyxanthone)

OC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O
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INCHI for HMDB0030723 (1,5-Dihydroxyxanthone)

InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,5-Dihydroxy-9H-xanthen-9-one, 9ciHMDB
6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthoneHMDB
Calophyllin bHMDB
Chemical FormulaC13H8O4
Average Molecular Weight228.2002
Monoisotopic Molecular Weight228.042258744
IUPAC Name1,5-dihydroxy-9H-xanthen-9-one
Traditional Name1,5-dihydroxyxanthen-9-one
CAS Registry Number14686-65-8
SMILES
OC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O
InChI Identifier
InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H
InChI KeyAPIPFXZYOMIJQG-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
  • Vinylogous acid
  • 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
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point286 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.79ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.88ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.78 m³·mol⁻¹ChemAxon
Polarizability22.1 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]+149.64231661259
DarkChem[M-H]-148.7531661259
DeepCCS[M+H]+144.65930932474
DeepCCS[M-H]-142.30130932474
DeepCCS[M-2H]-176.13930932474
DeepCCS[M+Na]+150.95630932474
AllCCS[M+H]+148.432859911
AllCCS[M+H-H2O]+144.132859911
AllCCS[M+NH4]+152.432859911
AllCCS[M+Na]+153.532859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-146.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-DihydroxyxanthoneOC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O3397.0Standard polar33892256
1,5-DihydroxyxanthoneOC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O2264.2Standard non polar33892256
1,5-DihydroxyxanthoneOC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O2164.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,5-Dihydroxyxanthone,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O2561.8Semi standard non polar33892256
1,5-Dihydroxyxanthone,1TMS,isomer #2C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=CC=CC(O)=C1O22572.8Semi standard non polar33892256
1,5-Dihydroxyxanthone,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1OC1=CC=CC(O[Si](C)(C)C)=C1C2=O2647.0Semi standard non polar33892256
1,5-Dihydroxyxanthone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O2790.2Semi standard non polar33892256
1,5-Dihydroxyxanthone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=CC=CC(O)=C1O22798.3Semi standard non polar33892256
1,5-Dihydroxyxanthone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1C2=O3081.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Dihydroxyxanthone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fba-1790000000-3e72e24024d2a88f1c162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Dihydroxyxanthone GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-5595000000-7c1bb6ad674eaf5ce2332017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Dihydroxyxanthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Dihydroxyxanthone 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 - 1,5-Dihydroxyxanthone 10V, Positive-QTOFsplash10-004i-0090000000-71bfe2c1bd7958dbf3ce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 20V, Positive-QTOFsplash10-004i-0090000000-e88330be24a280c5ab262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 40V, Positive-QTOFsplash10-0kdi-6960000000-cb601c829d0f042784722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 10V, Negative-QTOFsplash10-004i-0090000000-09e99672fa9d99f0ad2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 20V, Negative-QTOFsplash10-004i-0090000000-974204cce3ba876be7482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 40V, Negative-QTOFsplash10-00p0-4970000000-68c124f3fcf1c368069b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 10V, Negative-QTOFsplash10-004i-0090000000-d8e725b6742766a16bb52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 20V, Negative-QTOFsplash10-004i-0090000000-d8e725b6742766a16bb52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 40V, Negative-QTOFsplash10-00kk-3900000000-a08c38ac4b419eb3894c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 10V, Positive-QTOFsplash10-004i-0090000000-02cbe499adea44a396272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 20V, Positive-QTOFsplash10-004i-0090000000-02cbe499adea44a396272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Dihydroxyxanthone 40V, Positive-QTOFsplash10-0fi0-2910000000-68fd6f959f7b3d4a4f672021-09-24Wishart 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 IDFDB002647
KNApSAcK IDC00033518
Chemspider ID4586698
KEGG Compound IDC10054
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5480299
PDB IDNot Available
ChEBI ID411468
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.. .