Np mrd loader

Showing NP-Card for 3,5-Dihydroxybenzoic acid sulfate (NP0334435)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 23:39:44 UTC
Updated at2024-09-09 23:39:45 UTC
NP-MRD IDNP0334435
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dihydroxybenzoic acid sulfate
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)


  Mrv1652310151922212D          

 15 15  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
    0.0000    0.8250    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
    0.7145    1.2375    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
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 O   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
    0.0000    2.4750    0.0000 O   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)

Download
3D SDF for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)

  Mrv1652310151922212D          

 15 15  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
    0.0000    0.8250    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
    0.7145    1.2375    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
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 O   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
    0.0000    2.4750    0.0000 O   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334435

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
NDZHPENMJGDGPX-UHFFFAOYSA-N

> <FORMULA>
C7H6O7S

> <MOLECULAR_WEIGHT>
234.18

> <EXACT_MASS>
233.983423707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.071329627624753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
0.5483847343333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5759239893352937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.703707648704568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.078995835031898

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
47.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)
Download
PDB for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)
HEADER    PROTEIN                                 15-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-OCT-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    1    3    8                                                  
CONECT    6    2    3   14                                                  
CONECT    7    4    9   10                                                  
CONECT    8    5                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14    6   15                                                       
CONECT   15   11   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

Download
3D PDB for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)
Download
SMILES for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)
OC(=O)C1=CC(O)=CC(OS(O)(=O)=O)=C1
Download
INCHI for NP0334435 (3,5-Dihydroxybenzoic acid sulfate)
InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
Download
View in JSmol
Synonyms
ValueSource
3,5-Dihydroxybenzoate sulfateGenerator
3,5-Dihydroxybenzoate sulphateGenerator
3,5-Dihydroxybenzoic acid sulfuric acidGenerator
3,5-Dihydroxybenzoic acid sulphuric acidGenerator
3,5-Dihydroxybenzoic acid sulfateHMDB
Chemical FormulaC7H6O7S
Average Mass234.1800 Da
Monoisotopic Mass233.98342 Da
IUPAC Name3-hydroxy-5-(sulfooxy)benzoic acid
Traditional Name3-hydroxy-5-(sulfooxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(O)=CC(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
InChI KeyNDZHPENMJGDGPX-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
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • 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-0.75ALOGPS
logP0.55ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability19.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240373  
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 Compound71316225  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References