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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:14:25 UTC

Update Date

2021-09-26 22:58:09 UTC

HMDB ID

HMDB0248069

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Isopropoxy-9-oxoxanthene-2-carboxylic acid

Description

6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 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. Based on a literature review a significant number of articles have been published on 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-isopropoxy-9-oxoxanthene-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0248069
     RDKit          3D
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6056    0.8705   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -0.3069   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.5120    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.1147    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.1294    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.3651   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.3571   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.1298   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.1221   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.3324   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.1144   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.1326   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.3721    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888    0.3856    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731    0.6019    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    0.1557   -1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.5985    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5847    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.3432    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.3270    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.1060    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.0998    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    0.7649    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    1.8415   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    0.8182   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.5020   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -2.2740    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -1.1946    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.9815   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.5511   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.5421   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.0469   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    0.5019   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    0.7877    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    0.7650    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.2906    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 21  8  1  0
 19 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 22 36  1  0
M  END


  Mrv1652309112103142D          

 22 24  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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
    2.1434   -0.4125    0.0000 O   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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248069

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC1=CC2=C(C=C1)C(=O)C1=C(O2)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)

> <INCHI_KEY>
AQFFXPQJLZFABJ-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.294

> <EXACT_MASS>
298.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94153477452223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-oxo-6-(propan-2-yloxy)-9H-xanthene-2-carboxylic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.2329348419999993

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1376594283672885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7443281923914866

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
79.7031

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropoxy-9-oxoxanthene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248069
     RDKit          3D
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6056    0.8705   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -0.3069   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.5120    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.1147    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.1294    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.3651   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.3571   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.1298   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.1221   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.3324   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.1144   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.1326   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.3721    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888    0.3856    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731    0.6019    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    0.1557   -1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.5985    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5847    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.3432    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.3270    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.1060    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.0998    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    0.7649    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    1.8415   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    0.8182   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.5020   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -2.2740    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -1.1946    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.9815   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.5511   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.5421   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.0469   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    0.5019   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    0.7877    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    0.7650    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.2906    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 21  8  1  0
 19 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    7                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   13                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0248069
HETATM    1  C1  UNL     1       5.606   0.871  -0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.659  -0.307  -0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.385  -1.512   0.445  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.456  -0.115   0.527  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.181  -0.129   0.063  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.909  -0.365  -1.261  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.555  -0.357  -1.628  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.458  -0.130  -0.736  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.794  -0.122  -1.100  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.107  -0.332  -2.303  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.763   0.114  -0.147  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.106   0.133  -0.457  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.080   0.372   0.511  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.489   0.386   0.161  1.00  0.00           C  
HETATM   15  O3  UNL     1      -7.373   0.602   1.017  1.00  0.00           O  
HETATM   16  O4  UNL     1      -6.874   0.156  -1.144  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.695   0.598   1.820  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.360   0.585   2.151  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.409   0.343   1.165  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.134   0.327   1.466  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.171   0.106   0.593  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.160   0.100   0.963  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.278   0.765   0.875  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.092   1.842  -0.017  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.277   0.818  -0.894  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.492  -0.502  -1.197  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.666  -2.274   0.834  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.992  -1.195   1.309  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.986  -1.982  -0.362  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.664  -0.551  -2.017  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.316  -0.542  -2.675  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.380  -0.047  -1.484  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.301   0.502  -1.911  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.433   0.788   2.595  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.098   0.765   3.183  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.351   0.291   2.030  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5
CONECT    5    6    6   22
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9   21
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   32
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20
CONECT   20   21
CONECT   21   22   22
CONECT   22   36
END

HMDB0248069
     RDKit          3D
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.6056    0.8705   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -0.3069   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.5120    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.1147    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.1294    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.3651   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.3571   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.1298   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.1221   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.3324   -2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.1144   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.1326   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.3721    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888    0.3856    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731    0.6019    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    0.1557   -1.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    0.5985    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5847    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    0.3432    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.3270    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.1060    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.0998    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    0.7649    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924    1.8415   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    0.8182   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.5020   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -2.2740    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -1.1946    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.9815   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.5511   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.5421   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.0469   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006    0.5019   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    0.7877    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    0.7650    3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.2906    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 21  8  1  0
 19 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Isopropoxy-9-oxoxanthene-2-carboxylate	Generator

Chemical Formula

C₁₇H₁₄O₅

Average Molecular Weight

298.294

Monoisotopic Molecular Weight

298.084123551

IUPAC Name

9-oxo-6-(propan-2-yloxy)-9H-xanthene-2-carboxylic acid

Traditional Name

6-isopropoxy-9-oxoxanthene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)OC1=CC2=C(C=C1)C(=O)C1=C(O2)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)

InChI Key

AQFFXPQJLZFABJ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.64	ALOGPS
logP	3.23	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.7 m³·mol⁻¹	ChemAxon
Polarizability	30.94 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
DeepCCS	[M+H]+	173.733	30932474
DeepCCS	[M-H]-	171.375	30932474
DeepCCS	[M-2H]-	205.01	30932474
DeepCCS	[M+Na]+	180.494	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	172.0	32859911
AllCCS	[M+Na]+	172.9	32859911
AllCCS	[M-H]-	172.6	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	171.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid	CC(C)OC1=CC2=C(C=C1)C(=O)C1=C(O2)C=CC(=C1)C(O)=O	3802.6	Standard polar	33892256
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid	CC(C)OC1=CC2=C(C=C1)C(=O)C1=C(O2)C=CC(=C1)C(O)=O	2690.4	Standard non polar	33892256
6-Isopropoxy-9-oxoxanthene-2-carboxylic acid	CC(C)OC1=CC2=C(C=C1)C(=O)C1=C(O2)C=CC(=C1)C(O)=O	2808.6	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 - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-0290000000-1b9ba3ce3809abde356b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 10V, Positive-QTOF	splash10-0002-0090000000-da8d33b6e8dcf5c4a4a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 20V, Positive-QTOF	splash10-052s-0090000000-44440273c411b68886bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 40V, Positive-QTOF	splash10-052r-0190000000-c6751b95737256432cfd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 10V, Negative-QTOF	splash10-0f6t-0090000000-a2917d2b3446376a0dd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 20V, Negative-QTOF	splash10-03dj-0090000000-003304ca678bacbc1f52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid 40V, Negative-QTOF	splash10-03e9-0590000000-d821898ccbaca7407cae	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119461

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid (HMDB0248069)

MOL for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

3D MOL for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

3D SDF for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

3D-SDF for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

PDB for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

3D PDB for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

SMILES for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

INCHI for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

Structure for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

3D Structure for HMDB0248069 (6-Isopropoxy-9-oxoxanthene-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra