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Showing NP-Card for 2,4,5-trihydroxybenzoic acid (NP0239799)

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Record Information
Version2.0
Created at2022-09-06 23:27:39 UTC
Updated at2022-09-06 23:27:39 UTC
NP-MRD IDNP0239799
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4,5-trihydroxybenzoic acid
Description2,4,5-Trihydroxybenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 2,4,5-Trihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4-dihydroxybenzoic acid. 2,4,5-Trihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This hydroxylation-of-benzene-ortho-to-strongly-edg occurs in humans. 2,4,5-trihydroxybenzoic acid is found in Ficus glumosa. It is generated by cyp2e1 enzyme via a hydroxylation-of-benzene-ortho-to-strongly-edg reaction.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0239799 (2,4,5-trihydroxybenzoic acid)


  Mrv1652308201906542D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for NP0239799 (2,4,5-trihydroxybenzoic acid)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.0958   -0.8994    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.0076   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    1.0127   -0.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.0031   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9824   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.9744   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.9718   -1.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.0410    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.0092    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.0394    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.0112    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.0011    1.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    0.8636   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.7865   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    2.7174   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.7359    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -1.8443    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.7378    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  9 16  1  0
 10 17  1  0
 12 18  1  0
M  END
Download

3D SDF for NP0239799 (2,4,5-trihydroxybenzoic acid)


  Mrv1652308201906542D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8-10H,(H,11,12)

> <INCHI_KEY>
GPDXFYPVHRESMA-UHFFFAOYSA-N

> <FORMULA>
C7H6O5

> <MOLECULAR_WEIGHT>
170.12

> <EXACT_MASS>
170.021523293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.713015212637998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.3701327589999999

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.682923184526487

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.852029802043489

> <JCHEM_PKA_STRONGEST_BASIC>
-5.927019743468375

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
39.2569

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0239799 (2,4,5-trihydroxybenzoic acid)

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PDB for NP0239799 (2,4,5-trihydroxybenzoic acid)
HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    4    7                                                  
CONECT    4    2    3    8                                                  
CONECT    5    1    6    9                                                  
CONECT    6    2    5   10                                                  
CONECT    7    3   11   12                                                  
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0239799 (2,4,5-trihydroxybenzoic acid)
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SMILES for NP0239799 (2,4,5-trihydroxybenzoic acid)
OC(=O)C1=CC(O)=C(O)C=C1O
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INCHI for NP0239799 (2,4,5-trihydroxybenzoic acid)
InChI=1S/C7H6O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8-10H,(H,11,12)
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View in JSmol
Synonyms
ValueSource
2,4,5-TrihydroxybenzoateGenerator
Chemical FormulaC7H6O5
Average Mass170.1200 Da
Monoisotopic Mass170.02152 Da
IUPAC Name2,4,5-trihydroxybenzoic acid
Traditional Name2,4,5-trihydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(O)=C(O)C=C1O
InChI Identifier
InChI=1S/C7H6O5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,8-10H,(H,11,12)
InChI KeyGPDXFYPVHRESMA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ficus glumosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentHydroxybenzoic acid derivatives  
Alternative Parents
Substituents
  • Trihydroxybenzoic acid
    • 

  • Hydroxybenzoic acid
    • 

  • Salicylic acid
    • 

  • Salicylic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Hydroxyquinol derivative
    • 

  • Benzoyl
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.08ALOGPS
logP1.37ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.26 m³·mol⁻¹ChemAxon
Polarizability14.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0126491  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62345  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69129  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]