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Showing NP-Card for 2-hydroxy-2-(4-hydroxyphenyl)propanoic acid (NP0198633)

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Record Information
Version2.0
Created at2022-09-04 17:07:07 UTC
Updated at2022-09-04 17:07:07 UTC
NP-MRD IDNP0198633
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
Description2-Hydroxy-2-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 2-hydroxy-2-(4-hydroxyphenyl)propanoic acid is found in Aristolochia kaempferi and Borago officinalis. Based on a literature review very few articles have been published on 2-hydroxy-2-(4-hydroxyphenyl)propanoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)


  Mrv1652309042219072D          

 13 13  0  0  0  0            999 V2000
   -0.1105    2.0625    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
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   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
    1.4289    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   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
Download

3D MOL for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7326   -0.5863    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -0.5950    0.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4583   -1.9568   -0.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    0.1923   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.3600   -1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.5402   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.1535   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.1641    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.4803   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    0.5069   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207    0.8011   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.8083   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -1.1055   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.4982    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.2845    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -0.5143    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440   -2.0534   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    2.1760   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    1.9065    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    2.5189   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.8204    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.5923   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -2.1674   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  6  1  0
  4  5  2  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)


  Mrv1652309042219072D          

 13 13  0  0  0  0            999 V2000
   -0.1105    2.0625    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
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   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
    1.4289    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   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198633

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)

> <INCHI_KEY>
HXIPUYVSSGKLFF-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.175

> <EXACT_MASS>
182.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.501641655203635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
1.0250362089999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.471837339700338

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3885449422581417

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148088936622352

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
45.398

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)

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PDB for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)
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SMILES for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)
CC(O)(C(O)=O)C1=CC=C(O)C=C1
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INCHI for NP0198633 (2-hydroxy-2-(4-hydroxyphenyl)propanoic acid)
InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
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View in JSmol
Synonyms
ValueSource
2-Hydroxy-2-(4-hydroxyphenyl)propanoateGenerator
Chemical FormulaC9H10O4
Average Mass182.1750 Da
Monoisotopic Mass182.05791 Da
IUPAC Name2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
Traditional Name2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)(C(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
InChI KeyHXIPUYVSSGKLFF-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
Aristolochia kaempferiLOTUS Database
Borago officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub Class1-hydroxy-2-unsubstituted benzenoids  
Direct Parent1-hydroxy-2-unsubstituted benzenoids  
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alpha-hydroxy acid
    • 

  • Monocyclic benzene moiety
    • 

  • Hydroxy acid
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen 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
logP1.03ChemAxon
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.4 m³·mol⁻¹ChemAxon
Polarizability17.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10807549  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22056978  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]