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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:35:32 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039209

Secondary Accession Numbers

HMDB39209

Metabolite Identification

Common Name

2',4'-Dihydroxy-2-biphenylcarboxylic acid

Description

2',4'-Dihydroxy-2-biphenylcarboxylic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 2',4'-Dihydroxy-2-biphenylcarboxylic acid has been detected, but not quantified in, several different foods, such as green tea, red tea, teas (Camellia sinensis), herbal tea, and herbs and spices. This could make 2',4'-dihydroxy-2-biphenylcarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2',4'-Dihydroxy-2-biphenylcarboxylic acid.

Structure

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


  Mrv0541 05061310562D          

 17 18  0  0  0  0            999 V2000
    2.8579   -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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    4.2868    0.8250    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
    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
    5.0013   -0.4125    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
    6.4302    1.2375    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039209

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1C1=C(O)C=C(O)C=C1

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

> <INCHI_KEY>
HEWUQKSXWXCJKK-UHFFFAOYSA-N

> <FORMULA>
C13H10O4

> <MOLECULAR_WEIGHT>
230.2161

> <EXACT_MASS>
230.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.63206133898918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)benzoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.670923442666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.026364517564671

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6133202709308248

> <JCHEM_PKA_STRONGEST_BASIC>
-5.66678499168268

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
62.412200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dihydroxyphenyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003   2.310   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       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8   12                                                       
CONECT    8    5    7   14                                                  
CONECT    9    3   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    4    9   13                                                  
CONECT   12    7   10   15                                                  
CONECT   13   11   16   17                                                  
CONECT   14    8                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0039209
HETATM    1  O1  UNL     1      -0.505  -1.241  -1.975  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.613  -0.852  -1.591  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.705  -1.217  -2.384  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.806  -0.066  -0.403  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.121   0.256  -0.044  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.391   0.947   1.089  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.327   1.332   1.895  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.034   1.018   1.544  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.735   0.306   0.377  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.656   0.075   0.001  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.230   0.607  -1.126  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.554   0.467  -1.494  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.362  -0.270  -0.657  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.697  -0.430  -0.997  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.847  -0.831   0.491  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.506  -0.669   0.832  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.001  -1.231   1.976  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.517  -1.684  -1.999  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.961  -0.045  -0.689  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.414   1.181   1.331  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.579   1.881   2.794  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.203   1.315   2.176  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.579   1.201  -1.778  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.967   0.908  -2.401  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.414   0.224  -0.686  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.517  -1.414   1.138  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.577  -1.768   2.577  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   15
CONECT   14   25
CONECT   15   16   16   26
CONECT   16   17
CONECT   17   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4'-Dihydroxy-2-biphenylcarboxylate	Generator
2',4'-Dihydroxy-[1,1'-biphenyl]-2-carboxylate	HMDB

Chemical Formula

C₁₃H₁₀O₄

Average Molecular Weight

230.2161

Monoisotopic Molecular Weight

230.057908808

IUPAC Name

2-(2,4-dihydroxyphenyl)benzoic acid

Traditional Name

2-(2,4-dihydroxyphenyl)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=CC=C1C1=C(O)C=C(O)C=C1

InChI Identifier

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

InChI Key

HEWUQKSXWXCJKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039209)

Cellular substructure

Membrane (HMDB: HMDB0039209)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039209)

Source

Exogenous

Food

Food (HMDB: HMDB0039209)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039209)
Fabaceae (HMDB: HMDB0039209)

Not Available

Nutrient (HMDB: HMDB0039209)

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
Water Solubility	0.21 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.41 m³·mol⁻¹	ChemAxon
Polarizability	22.63 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
DarkChem	[M+H]+	153.278	31661259
DarkChem	[M-H]-	150.926	31661259
DeepCCS	[M+H]+	154.612	30932474
DeepCCS	[M-H]-	152.217	30932474
DeepCCS	[M-2H]-	185.274	30932474
DeepCCS	[M+Na]+	160.536	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	154.2	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',4'-Dihydroxy-2-biphenylcarboxylic acid	OC(=O)C1=CC=CC=C1C1=C(O)C=C(O)C=C1	3678.9	Standard polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid	OC(=O)C1=CC=CC=C1C1=C(O)C=C(O)C=C1	2175.9	Standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid	OC(=O)C1=CC=CC=C1C1=C(O)C=C(O)C=C1	2219.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',4'-Dihydroxy-2-biphenylcarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1O	2219.7	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C1=CC=CC=C1C(=O)O	2159.8	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC=CC=C2C(=O)O)C(O)=C1	2176.0	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O[Si](C)(C)C)C=C1O	2202.6	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1O[Si](C)(C)C	2199.4	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)=C1	2223.4	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2230.2	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1O	2512.2	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=CC=CC=C1C(=O)O	2478.2	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=CC=C2C(=O)O)C(O)=C1	2482.4	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O	2697.2	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C	2694.0	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2754.5	Semi standard non polar	33892256
2',4'-Dihydroxy-2-biphenylcarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2907.6	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 - 2',4'-Dihydroxy-2-biphenylcarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0690000000-321cdf78b6e7dfaa71cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid GC-MS (3 TMS) - 70eV, Positive	splash10-05gi-4009300000-a1c75584778a2ef515b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 10V, Positive-QTOF	splash10-001i-0090000000-0cbf599be0ede0662c22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 20V, Positive-QTOF	splash10-03e9-0290000000-c7d9bdc8ce2486cb4d52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 40V, Positive-QTOF	splash10-0odu-2910000000-8e5241bb026ec5def049	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 10V, Negative-QTOF	splash10-004i-0390000000-743b062c80f28cfe4029	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 20V, Negative-QTOF	splash10-002r-0950000000-191058c34a7fd2be0247	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 40V, Negative-QTOF	splash10-014r-1910000000-65d5b6cc7a184e843836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 10V, Negative-QTOF	splash10-000i-0900000000-ef45939c4e44ee39443d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 20V, Negative-QTOF	splash10-000i-0900000000-93c7c8e7d76c80c35d66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 40V, Negative-QTOF	splash10-05o0-2900000000-cae87a495684cdbde703	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 10V, Positive-QTOF	splash10-03di-0090000000-9d38fb832010bb11b5cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 20V, Positive-QTOF	splash10-03di-0090000000-b1e7cba438e86580c74c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4'-Dihydroxy-2-biphenylcarboxylic acid 40V, Positive-QTOF	splash10-0ftu-0900000000-93ff01662d7c0153e02c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018740

KNApSAcK ID

Not Available

Chemspider ID

30777335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129685765

PDB ID

Not Available

ChEBI ID

174179

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2',4'-Dihydroxy-2-biphenylcarboxylic acid (HMDB0039209)

MOL for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D MOL for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D SDF for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D-SDF for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

PDB for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D PDB for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

SMILES for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

INCHI for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

Structure for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D Structure for HMDB0039209 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra