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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 17:55:29 UTC

Update Date

2020-11-09 23:31:25 UTC

HMDB ID

HMDB0240715

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Dihydroxybenzophenone

Description

2,4-Dihydroxybenzophenone, also known as DHBP CPD or 2,4-DHB, 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 2,4-Dihydroxybenzophenone.

Structure

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

  Mrv1572004191602492D          

 16 17  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   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
    2.8579    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

> <INCHI_KEY>
ZXDDPOHVAMWLBH-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.22

> <EXACT_MASS>
214.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.073944746083043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzoylbenzene-1,3-diol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.47546821

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.72167792254602

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.085265028531196

> <JCHEM_PKA_STRONGEST_BASIC>
-6.632153573445778

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.59530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzophenone-1

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9    4    5   13                                                  
CONECT   10    6    8   14                                                  
CONECT   11    7   12   13                                                  
CONECT   12    8   11   15                                                  
CONECT   13    9   11   16                                                  
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0240715
HETATM    1  O1  UNL     1       0.602  -0.617  -2.363  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.409  -0.337  -1.125  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.618  -0.107  -0.372  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.694  -0.437   0.951  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.864  -0.140   1.630  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.937   0.468   1.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.834   0.788  -0.324  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.690   0.508  -1.017  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.929  -0.266  -0.567  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.164   0.420   0.626  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.408   0.590   1.182  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.512   0.068   0.553  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.800   0.231   1.105  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.322  -0.609  -0.620  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.039  -0.780  -1.184  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.929  -1.478  -2.365  1.00  0.00           O  
HETATM   17  H1  UNL     1       0.934  -0.937   1.530  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.962  -0.386   2.681  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.847   0.694   1.563  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.665   1.272  -0.848  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.627   0.766  -2.072  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.316   0.881   1.144  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.570   1.127   2.114  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.340   1.045   0.842  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.163  -1.034  -1.150  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.192  -1.730  -2.928  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8   21
CONECT    9   10   10   15
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   14
CONECT   13   24
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Dihydroxybenzophenone	HMDB
DHBP CPD	HMDB
2,4-DHB	HMDB
2,4-Dihydroxybenzophenone	MeSH

Chemical Formula

C₁₃H₁₀O₃

Average Molecular Weight

214.22

Monoisotopic Molecular Weight

214.062994182

IUPAC Name

4-benzoylbenzene-1,3-diol

Traditional Name

benzophenone-1

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

InChI Key

ZXDDPOHVAMWLBH-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
Aryl-phenylketone
Diphenylmethane
Benzoyl
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzophenones (CHEBI:34240 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240715)

Endogenous

Endogenous (HMDB: HMDB0240715)

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	2.92	ALOGPS
logP	3.48	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.6 m³·mol⁻¹	ChemAxon
Polarizability	22.07 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]+	150.38	30932474
DeepCCS	[M-H]-	147.985	30932474
DeepCCS	[M-2H]-	181.166	30932474
DeepCCS	[M+Na]+	156.293	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	147.2	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	146.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxybenzophenone	OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1	2946.3	Standard polar	33892256
2,4-Dihydroxybenzophenone	OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1	1989.3	Standard non polar	33892256
2,4-Dihydroxybenzophenone	OC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1	2150.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dihydroxybenzophenone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1	2024.3	Semi standard non polar	33892256
2,4-Dihydroxybenzophenone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C(=O)C1=CC=CC=C1	2053.4	Semi standard non polar	33892256
2,4-Dihydroxybenzophenone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	2136.3	Semi standard non polar	33892256
2,4-Dihydroxybenzophenone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1	2307.3	Semi standard non polar	33892256
2,4-Dihydroxybenzophenone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C(=O)C1=CC=CC=C1	2321.8	Semi standard non polar	33892256
2,4-Dihydroxybenzophenone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	2597.8	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 - 2,4-Dihydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOF	splash10-0040-9300000000-07678bc5c6e3af5dc167	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 75V, Negative-QTOF	splash10-0006-9000000000-dc0f72c8fa3ee9d425f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 90V, Negative-QTOF	splash10-0006-9000000000-a5ab86abdfdc5564d26a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOF	splash10-0006-9000000000-6e7a1b42660351f2675f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 60V, Negative-QTOF	splash10-0006-9200000000-a3457c55a7386db72a9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 45V, Negative-QTOF	splash10-0006-9530000000-72aee7a7f7845b821eae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Negative-QTOF	splash10-0006-9000000000-e8245ce018ab5121c5da	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Negative-QTOF	splash10-01pc-4930000000-63c3d23aae08b686dd4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 15V, Negative-QTOF	splash10-03di-4090000000-21c500395dd98dddc80d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 30V, Negative-QTOF	splash10-03dl-6290000000-d4c4e6d7630398541f45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Negative-QTOF	splash10-03di-0190000000-907cf9106698c0bb8e73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 35V, Negative-QTOF	splash10-03di-0390000000-1b2708737fd8b9e896fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 35V, Positive-QTOF	splash10-00kr-0940000000-1798188e1d7b789dbf3e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOF	splash10-0040-9300000000-820577544e8275a4ae04	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Positive-QTOF	splash10-014r-0790000000-f47fcf2bf8868873d3c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Positive-QTOF	splash10-000i-0900000000-58857b2f86430180a19d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Positive-QTOF	splash10-014i-0590000000-a823628db9c3623fede6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Positive-QTOF	splash10-0a4i-0910000000-ddbcf6d64a43fac7f6e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOF	splash10-0a4i-3900000000-df143ddbb853d45bfbb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Negative-QTOF	splash10-03di-0190000000-063cf3f718cb0a37cbef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Negative-QTOF	splash10-03di-1490000000-69af4965a95d96d4c802	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Negative-QTOF	splash10-0a6u-8900000000-6cb14539b3811774db6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 10V, Positive-QTOF	splash10-066r-0490000000-1b4438365c96a1d9388a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 20V, Positive-QTOF	splash10-0a4i-0920000000-75b7193cccac2e696300	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dihydroxybenzophenone 40V, Positive-QTOF	splash10-004i-9100000000-e502a2bd27b9c9aea2c4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

8254

KEGG Compound ID

C14215

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1131471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2,4-Dihydroxybenzophenone (HMDB0240715)

MOL for HMDB0240715 (2,4-Dihydroxybenzophenone)

3D MOL for HMDB0240715 (2,4-Dihydroxybenzophenone)

3D SDF for HMDB0240715 (2,4-Dihydroxybenzophenone)

3D-SDF for HMDB0240715 (2,4-Dihydroxybenzophenone)

PDB for HMDB0240715 (2,4-Dihydroxybenzophenone)

3D PDB for HMDB0240715 (2,4-Dihydroxybenzophenone)

SMILES for HMDB0240715 (2,4-Dihydroxybenzophenone)

INCHI for HMDB0240715 (2,4-Dihydroxybenzophenone)

Structure for HMDB0240715 (2,4-Dihydroxybenzophenone)

3D Structure for HMDB0240715 (2,4-Dihydroxybenzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra