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Showing NP-Card for 2-formyl-6-hydroxybenzoic acid (NP0220589)

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Record Information
Version2.0
Created at2022-09-05 21:56:43 UTC
Updated at2022-09-05 21:56:44 UTC
NP-MRD IDNP0220589
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-formyl-6-hydroxybenzoic acid
Description2-Formyl-6-hydroxybenzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-formyl-6-hydroxybenzoic acid is found in Penicillium solitum. 2-Formyl-6-hydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0220589 (2-formyl-6-hydroxybenzoic acid)


  Mrv1533004261517292D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    2.1434    1.2375    0.0000 O   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
  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
  5  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for NP0220589 (2-formyl-6-hydroxybenzoic acid)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.4327    3.1263   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.3784   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    0.9433   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    0.3655    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.9819    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.8370   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -1.3088   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.1863   -0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    0.0778   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    0.6030   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.7936   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -0.2583   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.9354    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.0731    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -1.3343    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -2.9193   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -2.1664   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.3042    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  3  9  1  0
 12 18  1  0
  8 17  1  0
  6 16  1  0
  5 15  1  0
  4 14  1  0
  2 13  1  0
M  END
Download

3D SDF for NP0220589 (2-formyl-6-hydroxybenzoic acid)


  Mrv1533004261517292D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    2.1434    1.2375    0.0000 O   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
  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
  5  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=C(O)C=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-4,10H,(H,11,12)

> <INCHI_KEY>
HBZPATAKQIDUTN-UHFFFAOYSA-N

> <FORMULA>
C8H6O4

> <MOLECULAR_WEIGHT>
166.132

> <EXACT_MASS>
166.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.851417104393024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-formyl-6-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.6897657469999998

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.740812315966803

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.878201495043813

> <JCHEM_PKA_STRONGEST_BASIC>
-6.317965670540681

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
41.879099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-6-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0220589 (2-formyl-6-hydroxybenzoic acid)

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PDB for NP0220589 (2-formyl-6-hydroxybenzoic acid)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+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  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0220589 (2-formyl-6-hydroxybenzoic acid)
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SMILES for NP0220589 (2-formyl-6-hydroxybenzoic acid)
OC(=O)C1=C(O)C=CC=C1C=O
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INCHI for NP0220589 (2-formyl-6-hydroxybenzoic acid)
InChI=1S/C8H6O4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-4,10H,(H,11,12)
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View in JSmol
Synonyms
ValueSource
2-Formyl-6-hydroxybenzoateGenerator
Chemical FormulaC8H6O4
Average Mass166.1320 Da
Monoisotopic Mass166.02661 Da
IUPAC Name2-formyl-6-hydroxybenzoic acid
Traditional Name2-formyl-6-hydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C=CC=C1C=O
InChI Identifier
InChI=1S/C8H6O4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-4,10H,(H,11,12)
InChI KeyHBZPATAKQIDUTN-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
Penicillium solitumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentSalicylic acids  
Alternative Parents
Substituents
  • Salicylic acid
    • 

  • Benzoic acid
    • 

  • Hydroxybenzaldehyde
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • Aryl-aldehyde
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP1.13ALOGPS
logP1.69ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.88 m³·mol⁻¹ChemAxon
Polarizability14.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54441948  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]