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Showing NP-Card for 2,4-Dihydroxyphenylacetic acid (NP0140205)

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Record Information
Version1.0
Created at2022-06-29 20:50:59 UTC
Updated at2022-06-29 20:50:59 UTC
NP-MRD IDNP0140205
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dihydroxyphenylacetic acid
Description2,4-Dihydroxyphenylacetic acid, also known as 2,4-dhpa, belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position. Based on a literature review very few articles have been published on 2,4-Dihydroxyphenylacetic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0140205 (2,4-Dihydroxyphenylacetic acid)


  Mrv1652306292222512D          

 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
    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
    0.0000   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -0.0000   -1.6500    0.0000 C   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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0140205 (2,4-Dihydroxyphenylacetic acid)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.1362   -0.3116    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    0.1295    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    1.1493    0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -0.4146   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -0.2443   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    0.8899   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.1364   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.2887   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123    0.5737    0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.8272    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.0945    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -2.2299    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.7539   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    0.0051   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -1.5014   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.5969   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    2.0426   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    1.1410    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   -1.5248    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -2.5582    0.8702 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  1  0
  5 11  2  0
 11 12  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
 12 20  1  0
 10 19  1  0
  9 18  1  0
  7 17  1  0
  6 16  1  0
M  END
Download

3D SDF for NP0140205 (2,4-Dihydroxyphenylacetic acid)


  Mrv1652306292222512D          

 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
    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
    0.0000   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -0.0000   -1.6500    0.0000 C   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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)

> <INCHI_KEY>
FSQDURCMBCGCIK-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.5825757517759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.168561984951657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.587814779283707

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665407914081041

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.327400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0140205 (2,4-Dihydroxyphenylacetic acid)

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PDB for NP0140205 (2,4-Dihydroxyphenylacetic acid)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0140205 (2,4-Dihydroxyphenylacetic acid)
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SMILES for NP0140205 (2,4-Dihydroxyphenylacetic acid)
OC(=O)CC1=C(O)C=C(O)C=C1
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INCHI for NP0140205 (2,4-Dihydroxyphenylacetic acid)
InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
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Synonyms
ValueSource
2,4-DihydroxyphenylacetateGenerator
2,4-DHPAMeSH
Chemical FormulaC8H8O4
Average Mass168.1480 Da
Monoisotopic Mass168.04226 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=C(O)C=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
InChI KeyFSQDURCMBCGCIK-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2(hydroxyphenyl)acetic acids. These are phenylacetic acids that carry a hydroxyl group at the 2-position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylacetic acids  
Direct Parent2(hydroxyphenyl)acetic acids  
Alternative Parents
Substituents
  • 2(hydroxyphenyl)acetic acid
    • 

  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62413  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69199  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available