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Showing NP-Card for Protocatechuic acid 4-O-sulphate (NP0340008)

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Record Information
Version2.0
Created at2024-09-12 00:58:43 UTC
Updated at2024-09-12 00:58:44 UTC
NP-MRD IDNP0340008
Secondary Accession NumbersNone
Natural Product Identification
Common NameProtocatechuic acid 4-O-sulphate
DescriptionProtocatechuic acid 4-O-sulphate, also known as protocatechuate 4-O-sulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Protocatechuic acid 4-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0340008 (Protocatechuic acid 4-O-sulphate)


  Mrv1652307161920002D          

 15 15  0  0  0  0            999 V2000
    3.2153    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    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
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
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3D MOL for NP0340008 (Protocatechuic acid 4-O-sulphate)

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3D SDF for NP0340008 (Protocatechuic acid 4-O-sulphate)

  Mrv1652307161920002D          

 15 15  0  0  0  0            999 V2000
    3.2153    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    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
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340008

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
NGQYUDIZIPNWJV-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.099005961385547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
1.1983847343333331

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.011374229951698

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6927450756577658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.463335649553195

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0340008 (Protocatechuic acid 4-O-sulphate)
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PDB for NP0340008 (Protocatechuic acid 4-O-sulphate)
HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         0                                  
HETATM    1  O   UNK     0       6.002   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.668   1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.668   3.465   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667   1.155   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.337  -1.155   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -2.004  -0.384   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      -1.233   0.954   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.775   0.954   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.667  -1.155   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11   12                                                            
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0340008 (Protocatechuic acid 4-O-sulphate)
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SMILES for NP0340008 (Protocatechuic acid 4-O-sulphate)
OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
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INCHI for NP0340008 (Protocatechuic acid 4-O-sulphate)
InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
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Synonyms
ValueSource
Protocatechuate 4-O-sulfateGenerator
Protocatechuate 4-O-sulphateGenerator
Protocatechuic acid 4-O-sulfuric acidGenerator
Protocatechuic acid 4-O-sulphuric acidGenerator
3-Hydroxy-sulfonyloxybenzoic acidMeSH
3-HSOBMeSH
3-Hydroxy-4-(sulfooxy)benzoic acidHMDB
Protocatechuic acid sulfateHMDB
Protocatechuic acid sulphateHMDB
3,4-DHBA sulfateHMDB
3,4-DHBA sulphateHMDB
Chemical FormulaC7H6O7S
Average Mass234.1800 Da
Monoisotopic Mass233.98342 Da
IUPAC Name3-hydroxy-4-(sulfooxy)benzoic acid
Traditional Name3-hydroxy-4-(sulfooxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
InChI KeyNGQYUDIZIPNWJV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassArylsulfates  
Direct ParentPhenylsulfates  
Alternative Parents
Substituents
  • Phenylsulfate
    • 

  • Hydroxybenzoic acid
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoic acid
    • 

  • Phenoxy compound
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • 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
logP-0.74ALOGPS
logP1.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability19.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240382  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031321  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available