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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:29:40 UTC

Update Date

2021-09-26 22:53:53 UTC

HMDB ID

HMDB0245424

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3,4-Trihydroxybenzophenone

Description

2,3,4-Trihydroxybenzophenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2,3,4-Trihydroxybenzophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4-trihydroxybenzophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4-Trihydroxybenzophenone 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

  Mrv1572004221604012D          

 17 18  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245424

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H

> <INCHI_KEY>
HTQNYBBTZSBWKL-UHFFFAOYSA-N

> <FORMULA>
C13H10O4

> <MOLECULAR_WEIGHT>
230.219

> <EXACT_MASS>
230.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.741660798355902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzoylbenzene-1,2,3-triol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.1719028883333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.908772991861484

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.324681517227201

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64417263902302

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
62.57620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzoylbenzene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    4    5   11                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7   13   14                                                  
CONECT   11    8    9   15                                                  
CONECT   12    9   13   16                                                  
CONECT   13   10   12   17                                                  
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0245424
HETATM    1  O1  UNL     1      -0.386   1.517  -1.693  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.094   0.660  -0.850  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.491   0.364  -1.055  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.386   0.019  -0.072  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.710  -0.307  -0.326  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.204  -0.299  -1.620  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.320   0.046  -2.618  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.012   0.368  -2.360  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.783   0.106   0.170  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.506  -0.984   0.947  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.433  -1.479   1.882  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.661  -0.885   2.054  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.580  -1.382   2.987  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.948   0.212   1.275  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.198   0.793   1.467  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.044   0.697   0.360  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.357   1.792  -0.405  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.034   0.037   0.977  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.376  -0.574   0.487  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.226  -0.556  -1.778  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.657   0.068  -3.639  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.308   0.644  -3.150  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.437  -1.493   0.820  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.158  -2.341   2.465  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.473  -0.940   3.103  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.534   1.599   0.965  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.196   2.318  -0.391  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8   22
CONECT    9   10   10   16
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   14
CONECT   13   25
CONECT   14   15   16   16
CONECT   15   26
CONECT   16   17
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
234-Trihydroxybenzophenone	HMDB
Phenyl(234-trihydroxyphenyl)methanone	HMDB

Chemical Formula

C₁₃H₁₀O₄

Average Molecular Weight

230.219

Monoisotopic Molecular Weight

230.057908802

IUPAC Name

4-benzoylbenzene-1,2,3-triol

Traditional Name

4-benzoylbenzene-1,2,3-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H

InChI Key

HTQNYBBTZSBWKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Benzenetriol
Pyrogallol derivative
5-unsubstituted pyrrogallol
Aryl ketone
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.53	ALOGPS
logP	3.17	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.58 m³·mol⁻¹	ChemAxon
Polarizability	22.74 Å³	ChemAxon
Number of Rings	2	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]+	152.599	30932474
DeepCCS	[M-H]-	150.204	30932474
DeepCCS	[M-2H]-	183.276	30932474
DeepCCS	[M+Na]+	158.512	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	149.8	32859911
AllCCS	[M+NH4]+	156.9	32859911
AllCCS	[M+Na]+	157.9	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,4-Trihydroxybenzophenone	OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1	3200.3	Standard polar	33892256
2,3,4-Trihydroxybenzophenone	OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1	2105.9	Standard non polar	33892256
2,3,4-Trihydroxybenzophenone	OC1=C(O)C(O)=C(C=C1)C(=O)C1=CC=CC=C1	2041.1	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 - 2,3,4-Trihydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-2950000000-0130e887d7b345756a84	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,4-Trihydroxybenzophenone GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 30V, Negative-QTOF	splash10-004u-4960000000-4001b621ce0cf99e7c80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 15V, Negative-QTOF	splash10-004i-1590000000-13685e5b12db43259871	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 45V, Negative-QTOF	splash10-000f-9710000000-8905b9de8cdb9b8e117f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 60V, Negative-QTOF	splash10-0006-9200000000-c8a56d380db6873683ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 75V, Negative-QTOF	splash10-0006-9000000000-019eeb3de1e7fbceb2de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 90V, Negative-QTOF	splash10-0006-9000000000-364f5a0144dbf79df7d1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Positive-QTOF	splash10-001i-0490000000-8209069e0d23f86e4d1a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Positive-QTOF	splash10-0a4i-0920000000-cf4ffc6c23e1a762b36f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Positive-QTOF	splash10-0a4i-5900000000-55272301887e02e42066	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Negative-QTOF	splash10-004i-0190000000-67e8dac5a8c1565bc7de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Negative-QTOF	splash10-004i-1790000000-1f9f46ea9cd3903028e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Negative-QTOF	splash10-004i-7900000000-ddd0754efccd2e3bcee7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Positive-QTOF	splash10-001i-0190000000-49d8e1ab35beea74fd86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Positive-QTOF	splash10-0a4i-0900000000-610677f847fd97764a8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Positive-QTOF	splash10-056r-9400000000-7fff455932758c054222	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 10V, Negative-QTOF	splash10-004i-0090000000-b29cad5020b201a2ccb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 20V, Negative-QTOF	splash10-004i-0390000000-8cae227a55d17ec03ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,4-Trihydroxybenzophenone 40V, Negative-QTOF	splash10-004i-9800000000-0c0bc6c7f56aa8b814b5	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

64001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70837

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 2,3,4-Trihydroxybenzophenone (HMDB0245424)

MOL for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

3D MOL for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

3D SDF for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

3D-SDF for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

PDB for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

3D PDB for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

SMILES for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

INCHI for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

Structure for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

3D Structure for HMDB0245424 (2,3,4-Trihydroxybenzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra