NP-MRD: Showing NP-Card for 2',4'-Dihydroxy-2-biphenylcarboxylic acid (NP0337788)

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Record Information

Version

2.0

Created at

2024-09-11 12:28:46 UTC

Updated at

2024-09-11 12:28:46 UTC

NP-MRD ID

NP0337788

Secondary Accession Numbers

None

Natural Product 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 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2',4'-Dihydroxy-2-biphenylcarboxylic acid has been detected, but not quantified in, a few different foods, such as herbs and spices, pulses, and tea. This could make 2',4'-dihydroxy-2-biphenylcarboxylic acid a potential biomarker for the consumption of these foods.

Structure

MOL SDF 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>
NP0337788

> <DATABASE_NAME>
NP-MRD

> <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

View in JSmol

Synonyms

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

Chemical Formula

C₁₃H₁₀O₄

Average Mass

230.2161 Da

Monoisotopic Mass

230.05791 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0039209

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2',4'-Dihydroxy-2-biphenylcarboxylic acid (NP0337788)

MOL for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D MOL for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D SDF for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D-SDF for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

PDB for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D PDB for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

SMILES for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

INCHI for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

Structure for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)

3D Structure for NP0337788 (2',4'-Dihydroxy-2-biphenylcarboxylic acid)