Np mrd loader

Showing NP-Card for 7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid (NP0207434)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-05 04:02:25 UTC
Updated at2022-09-05 04:02:25 UTC
NP-MRD IDNP0207434
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid
Description7-Hydroxy-3-(1-hydroxyethyl)-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2. Based on a literature review very few articles have been published on 7-hydroxy-3-(1-hydroxyethyl)-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)


  Mrv1652309052206022D          

 17 18  0  0  0  0            999 V2000
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  2  0  0  0  0
  8 17  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
Download

3D MOL for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3574    0.9857    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -0.2855    0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2861   -0.6424   -0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.1810   -1.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9630   -1.4813   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.2332   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -3.5090   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.3194   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -1.5719    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.8772    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -0.5203    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.7525    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.0122    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.3767   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    3.2902    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    2.8281   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.0528   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    1.2295    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.8905    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    1.7957    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.1219    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -1.1949   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    0.6079   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -3.0554    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.6793    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    1.5640    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    3.3926   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 14 15  2  0
 13 17  2  0
 17  4  1  0
 17  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  1
  3 22  1  0
  4 23  1  6
 10 24  1  0
 11 25  1  0
 12 26  1  0
 16 27  1  0
M  END
Download

3D SDF for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)


  Mrv1652309052206022D          

 17 18  0  0  0  0            999 V2000
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  2  0  0  0  0
  8 17  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1OC(=O)C2=C(O)C=CC(C(O)=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O6/c1-4(12)9-7-5(10(14)15)2-3-6(13)8(7)11(16)17-9/h2-4,9,12-13H,1H3,(H,14,15)

> <INCHI_KEY>
GYJYLNKUFQPNEA-UHFFFAOYSA-N

> <FORMULA>
C11H10O6

> <MOLECULAR_WEIGHT>
238.195

> <EXACT_MASS>
238.047738042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.656404305698942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(1-hydroxyethyl)-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid

> <JCHEM_LOGP>
1.3182077503333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.763741965781058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7669323097833325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1534541130625513

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
56.25630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3H-2-benzofuran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)

Download
PDB for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.680  -5.158   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.590  -5.153   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.258  -5.153   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13    8    4                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)
Download
SMILES for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)
CC(O)C1OC(=O)C2=C(O)C=CC(C(O)=O)=C12
Download
INCHI for NP0207434 (7-hydroxy-3-(1-hydroxyethyl)-1-oxo-3h-2-benzofuran-4-carboxylic acid)
InChI=1S/C11H10O6/c1-4(12)9-7-5(10(14)15)2-3-6(13)8(7)11(16)17-9/h2-4,9,12-13H,1H3,(H,14,15)
Download
View in JSmol
Synonyms
ValueSource
7-Hydroxy-3-(1-hydroxyethyl)-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylateGenerator
Chemical FormulaC11H10O6
Average Mass238.1950 Da
Monoisotopic Mass238.04774 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(O)C1OC(=O)C2=C(O)C=CC(C(O)=O)=C12
InChI Identifier
InChI=1S/C11H10O6/c1-4(12)9-7-5(10(14)15)2-3-6(13)8(7)11(16)17-9/h2-4,9,12-13H,1H3,(H,14,15)
InChI KeyGYJYLNKUFQPNEA-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 m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentM-phthalic acid and derivatives  
Alternative Parents
Substituents
  • Meta_phthalic_acid
    • 

  • Isobenzofuranone
    • 

  • Phthalide
    • 

  • Hydroxybenzoic acid
    • 

  • Benzofuranone
    • 

  • Isocoumaran
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163076166  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]