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Showing NP-Card for 5-acetyl-2,4-dihydroxy-3-methylbenzoic acid (NP0169555)

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Record Information
Version2.0
Created at2022-09-03 05:32:07 UTC
Updated at2022-09-03 05:32:07 UTC
NP-MRD IDNP0169555
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-acetyl-2,4-dihydroxy-3-methylbenzoic acid
Description5-Acetyl-2, 4-dihydroxy-3-methylbenzoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 5-acetyl-2, 4-dihydroxy-3-methylbenzoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)


  Mrv1652309032207322D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    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
   -0.7145   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6076    0.1076   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.8675   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -2.0518   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.5777   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.5298   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2806   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -2.3211   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -3.4672   -0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -2.0293   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -0.0091    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.2669    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.9789    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    2.3023    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    0.7233    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    1.6748    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.5486    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -0.3583   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.9863   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -2.5292   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -2.3193    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.2118    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    2.6320   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    2.2092    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    3.0747    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    2.6245    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  9 20  1  0
 11 21  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
 15 25  1  0
M  END
Download

3D SDF for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)


  Mrv1652309032207322D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
    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
   -0.7145   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169555

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O5/c1-4-8(12)6(5(2)11)3-7(9(4)13)10(14)15/h3,12-13H,1-2H3,(H,14,15)

> <INCHI_KEY>
UNJGBPHJDYXWNJ-UHFFFAOYSA-N

> <FORMULA>
C10H10O5

> <MOLECULAR_WEIGHT>
210.185

> <EXACT_MASS>
210.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.02567433952027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetyl-2,4-dihydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.3947669886666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.796689390184069

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9489773922198386

> <JCHEM_PKA_STRONGEST_BASIC>
-4.985939011751847

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
52.72000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-2,4-dihydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)

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PDB for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   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       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    4   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)
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SMILES for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)
CC(=O)C1=CC(C(O)=O)=C(O)C(C)=C1O
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INCHI for NP0169555 (5-acetyl-2,4-dihydroxy-3-methylbenzoic acid)
InChI=1S/C10H10O5/c1-4-8(12)6(5(2)11)3-7(9(4)13)10(14)15/h3,12-13H,1-2H3,(H,14,15)
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View in JSmol
Synonyms
ValueSource
5-Acetyl-2, 4-dihydroxy-3-methylbenzoateGenerator
Chemical FormulaC10H10O5
Average Mass210.1850 Da
Monoisotopic Mass210.05282 Da
IUPAC Name5-acetyl-2,4-dihydroxy-3-methylbenzoic acid
Traditional Name5-acetyl-2,4-dihydroxy-3-methylbenzoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(C(O)=O)=C(O)C(C)=C1O
InChI Identifier
InChI=1S/C10H10O5/c1-4-8(12)6(5(2)11)3-7(9(4)13)10(14)15/h3,12-13H,1-2H3,(H,14,15)
InChI KeyUNJGBPHJDYXWNJ-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Dihydroxybenzoic acid
    • 

  • Salicylic acid
    • 

  • Salicylic acid or derivatives
    • 

  • Hydroxybenzoic acid
    • 

  • Benzoic acid
    • 

  • Benzoic acid or derivatives
    • 

  • Acetophenone
    • 

  • Aryl alkyl ketone
    • 

  • Resorcinol
    • 

  • O-cresol
    • 

  • Benzoyl
    • 

  • Toluene
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.26ALOGPS
logP2.39ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.72 m³·mol⁻¹ChemAxon
Polarizability20.03 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 ID80564757  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146682536  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]