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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:15:32 UTC

Update Date

2021-09-26 23:02:51 UTC

HMDB ID

HMDB0251055

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3,5,8-Tetrahydroxyxanthone

Description

bellidin, also known as DMB, 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. bellidin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on bellidin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5,8-tetrahydroxyxanthone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5,8-Tetrahydroxyxanthone 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


  Mrv1533004251509242D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   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   -1.6500    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251055

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(OC3=C(O)C=CC(O)=C3C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H

> <INCHI_KEY>
MPXAWSABMVLIBU-UHFFFAOYSA-N

> <FORMULA>
C13H8O6

> <MOLECULAR_WEIGHT>
260.201

> <EXACT_MASS>
260.032087978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.02047129905207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,8-tetrahydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
3.0453789336666666

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.306554079337225

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.438344217381737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8161224916047174

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
64.73990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,8-tetrahydroxyxanthone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    6   19                                                  
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0251055
HETATM    1  O1  UNL     1      -0.322   1.175  -2.236  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.080   0.589  -1.154  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.090   0.124  -0.338  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.430   0.288  -0.688  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.772   0.906  -1.832  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.437  -0.204   0.176  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.163  -0.839   1.349  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.191  -1.318   2.189  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.845  -1.002   1.696  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.846  -0.522   0.855  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.408  -0.688   1.203  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.395  -0.264   0.463  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.698  -0.476   0.899  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.901  -1.128   2.100  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.772  -0.047   0.153  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.584   0.596  -1.032  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.295   0.836  -1.519  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.123   1.477  -2.700  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.240   0.392  -0.744  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.372   1.316  -2.568  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.462  -0.055  -0.134  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.541  -0.663   2.903  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.605  -1.502   2.622  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.160  -1.459   2.680  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.794  -0.227   0.520  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.403   0.947  -1.645  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.383   1.746  -3.220  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   20
CONECT    6    7    7   21
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   24
CONECT   15   16   16   25
CONECT   16   17   26
CONECT   17   18   19   19
CONECT   18   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5,8-Tetrahydroxyxanthen-9-one	ChEBI
1,3,5,8-Tetrahydroxyxanthone	ChEBI
Demethylbellidifolin	ChEBI
Desmethylbellidifolin	ChEBI
DMB	ChEBI

Chemical Formula

C₁₃H₈O₆

Average Molecular Weight

260.201

Monoisotopic Molecular Weight

260.032087978

IUPAC Name

1,3,5,8-tetrahydroxy-9H-xanthen-9-one

Traditional Name

1,3,5,8-tetrahydroxyxanthone

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C2C(OC3=C(O)C=CC(O)=C3C2=O)=C1

InChI Identifier

InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H

InChI Key

MPXAWSABMVLIBU-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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrol (CHEBI:65480 )
xanthones (CHEBI:65480 )
xanthenes (C10056 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.06	ALOGPS
logP	3.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	24.02 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]+	164.24	30932474
DeepCCS	[M-H]-	161.882	30932474
DeepCCS	[M-2H]-	194.768	30932474
DeepCCS	[M+Na]+	170.333	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5,8-Tetrahydroxyxanthone	OC1=CC(O)=C2C(OC3=C(O)C=CC(O)=C3C2=O)=C1	4513.9	Standard polar	33892256
1,3,5,8-Tetrahydroxyxanthone	OC1=CC(O)=C2C(OC3=C(O)C=CC(O)=C3C2=O)=C1	2627.3	Standard non polar	33892256
1,3,5,8-Tetrahydroxyxanthone	OC1=CC(O)=C2C(OC3=C(O)C=CC(O)=C3C2=O)=C1	2711.5	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 - 1,3,5,8-Tetrahydroxyxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0390000000-1a0dbb69079d07f5b6bc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone GC-MS (TBDMS_2_4) - 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 - 1,3,5,8-Tetrahydroxyxanthone 10V, Positive-QTOF	splash10-03di-0090000000-9de970896dd6a013d634	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone 20V, Positive-QTOF	splash10-03di-0090000000-9de970896dd6a013d634	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone 40V, Positive-QTOF	splash10-00or-5970000000-ee04286a0c052f588509	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone 10V, Negative-QTOF	splash10-0a4i-0090000000-677a4a9adc4c83191313	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone 20V, Negative-QTOF	splash10-0a4i-0190000000-733fa0c581a888b9ffce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxyxanthone 40V, Negative-QTOF	splash10-056r-2930000000-f1e37f954841f631201a	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

C00002946

Chemspider ID

4444945

KEGG Compound ID

C10056

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281626

PDB ID

Not Available

ChEBI ID

65480

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 1,3,5,8-Tetrahydroxyxanthone (HMDB0251055)

MOL for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

3D MOL for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

3D SDF for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

3D-SDF for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

PDB for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

3D PDB for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

SMILES for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

INCHI for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

Structure for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

3D Structure for HMDB0251055 (1,3,5,8-Tetrahydroxyxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra