Hmdb loader

Showing metabocard for Xanthone (HMDB0259922)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:54:40 UTC
Update Date2022-11-23 22:29:22 UTC
HMDB IDHMDB0259922
Secondary Accession NumbersNone
Metabolite Identification
Common NameXanthone
Descriptionxanthone, also known as 9-oxoxanthene or genicide, 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 very few articles have been published on xanthone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xanthone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xanthone 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0259922 (Xanthone)


  Mrv1652309272007252D          

 15 17  0  0  0  0            999 V2000
   -0.8482    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  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  3  1  0  0  0  0
  1  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259922 (Xanthone)

HMDB0259922
     RDKit          3D
XANTHONE
 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0191    2.3377    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.1750    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    0.5490    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.1820    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.5473    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7445   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -1.3708   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.7477   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.3229   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.7377   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.3834   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -0.7749   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.5073    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.1535    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.5529    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    2.1940    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.0103    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -1.2245   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.3867   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.3890   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -1.2744   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    0.9757    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    2.1720    0.8404 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
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0259922 (Xanthone)


  Mrv1652309272007252D          

 15 17  0  0  0  0            999 V2000
   -0.8482    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    1.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  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  3  1  0  0  0  0
  1  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259922

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

> <INCHI_KEY>
JNELGWHKGNBSMD-UHFFFAOYSA-N

> <FORMULA>
C13H8O2

> <MOLECULAR_WEIGHT>
196.205

> <EXACT_MASS>
196.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.315384950254984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.959640220333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.754689316591573

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.81630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259922 (Xanthone)

HMDB0259922
     RDKit          3D
XANTHONE
 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.0191    2.3377    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.1750    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    0.5490    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    1.1820    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.5473    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7445   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -1.3708   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.7477   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.3229   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408   -0.7377   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.3834   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -0.7749   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.5073    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.1535    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091    0.5529    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    2.1940    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.0103    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -1.2245   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.3867   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.3890   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -1.2744   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    0.9757    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    2.1720    0.8404 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
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0259922 (Xanthone)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.583   3.602   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.583   0.522   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.084   3.602   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.084   0.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.418   1.292   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.418   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.917   2.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.251   3.602   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.585   2.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.585   1.292   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.251   0.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.917   1.292   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.583   5.142   0.000  0.00  0.00           O+0
CONECT    1    4    9   15                                                  
CONECT    2    5   14                                                       
CONECT    3    4    8                                                       
CONECT    4    3    5    1                                                  
CONECT    5    4    6    2                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9   10   14    1                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9    2                                                  
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
Download

3D PDB for HMDB0259922 (Xanthone)

COMPND    HMDB0259922
HETATM    1  O1  UNL     1      -0.019   2.338   0.919  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.019   1.175   0.462  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.182   0.549   0.222  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.383   1.182   0.477  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.569   0.547   0.234  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.597  -0.745  -0.273  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.385  -1.371  -0.526  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.178  -0.748  -0.288  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.024  -1.323  -0.520  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.141  -0.738  -0.296  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.337  -1.383  -0.556  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.555  -0.775  -0.323  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.626   0.507   0.180  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.436   1.154   0.440  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.209   0.553   0.211  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.395   2.194   0.875  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.550   1.010   0.421  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.555  -1.225  -0.457  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.373  -2.387  -0.925  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.293  -2.389  -0.951  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.503  -1.274  -0.525  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.592   0.976   0.359  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.460   2.172   0.840  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15   23
END
Download

SMILES for HMDB0259922 (Xanthone)

O=C1C2=CC=CC=C2OC2=CC=CC=C12
Download

INCHI for HMDB0259922 (Xanthone)

InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
9-OxoxantheneChEBI
9-XanthenoneChEBI
9-XanthoneChEBI
Benzophenone oxideChEBI
Dibenzo-gamma-pyroneChEBI
Diphenylene ketone oxideChEBI
GenicideChEBI
XanthenoneChEBI
Dibenzo-g-pyroneGenerator
Dibenzo-γ-pyroneGenerator
Xanthen-9-oneMeSH
9H-Xanthene, 9-oxo-PhytoBank
Dibenzo[b,e]pyran-10-onePhytoBank
XanthonePhytoBank
Chemical FormulaC13H8O2
Average Molecular Weight196.205
Monoisotopic Molecular Weight196.052429498
IUPAC Name9H-xanthen-9-one
Traditional Namexanthone
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC=C2OC2=CC=CC=C12
InChI Identifier
InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChI KeyJNELGWHKGNBSMD-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
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.11ALOGPS
logP2.96ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.82 m³·mol⁻¹ChemAxon
Polarizability20.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.5332859911
AllCCS[M+H-H2O]+135.99132859911
AllCCS[M+Na]+145.98332859911
AllCCS[M+NH4]+144.76232859911
AllCCS[M-H]-142.06132859911
AllCCS[M+Na-2H]-141.48832859911
AllCCS[M+HCOO]-140.95732859911
DeepCCS[M-2H]-170.75630932474
DeepCCS[M+Na]+145.47130932474

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, 2022.7.01 minutes32390414
Predicted by Siyang on May 30, 202215.2047 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2408.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid560.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid221.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid361.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid442.1 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 Acid686.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1331.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid529.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1340.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid454.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate460.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA321.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water29.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
XANTHONEO=C1C2=CC=CC=C2OC2=CC=CC=C122696.9Standard polar33892256
XANTHONEO=C1C2=CC=CC=C2OC2=CC=CC=C121781.3Standard non polar33892256
XANTHONEO=C1C2=CC=CC=C2OC2=CC=CC=C121843.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Xanthone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0900000000-2a6ddada06a147a5f12a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Xanthone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Xanthone 30V, Positive-QTOFsplash10-0002-0900000000-4a98c46dea14e335a9232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xanthone 15V, Positive-QTOFsplash10-0002-0900000000-17970e924842b56f3c912021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xanthone 60V, Positive-QTOFsplash10-0002-0900000000-0418cb3d4e5697ba35332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xanthone 90V, Positive-QTOFsplash10-00ke-2900000000-13fe0121a7d4faaa3bff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Xanthone 75V, Positive-QTOFsplash10-0002-0900000000-0d6bcb4c4f68b96ab5702021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthone 10V, Positive-QTOFsplash10-0002-0900000000-2c80969f29dc0fc067482016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthone 20V, Positive-QTOFsplash10-0002-0900000000-3a23ab522d8e7a3bebc12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthone 40V, Positive-QTOFsplash10-0002-1900000000-ea748f7b9eb6ec4633cd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthone 10V, Negative-QTOFsplash10-0002-0900000000-db39604f09850bb0176f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthone 20V, Negative-QTOFsplash10-0002-0900000000-db39604f09850bb0176f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthone 40V, Negative-QTOFsplash10-0002-0900000000-459e9463bbeddf611f1d2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00040678
Chemspider ID6753
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkXanthone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID37647
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1611751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]