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Showing NP-Card for 3-(3,5-Dihydroxyphenyl)propionic acid sulfate (NP0334424)

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Record Information
Version2.0
Created at2024-09-09 23:36:17 UTC
Updated at2024-09-09 23:36:17 UTC
NP-MRD IDNP0334424
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(3,5-Dihydroxyphenyl)propionic acid sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)


  Mrv1652309241920402D          

 17 17  0  0  0  0            999 V2000
    1.4289   -0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
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3D MOL for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

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3D SDF for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)

  Mrv1652309241920402D          

 17 17  0  0  0  0            999 V2000
    1.4289   -0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)

> <INCHI_KEY>
WEPNMLSXEATIJK-UHFFFAOYSA-N

> <FORMULA>
C9H10O7S

> <MOLECULAR_WEIGHT>
262.23

> <EXACT_MASS>
262.014723836

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16138280375849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
1.6231187806666667

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2720417632168575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2834154318121334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.419566030754997

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
55.92020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)
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PDB for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)
HEADER    PROTEIN                                 24-SEP-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-19         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    7                                                       
CONECT    6    1    2    5                                                  
CONECT    7    5    8   10                                                  
CONECT    8    3    7   16                                                  
CONECT    9    4   11   12                                                  
CONECT   10    7                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15   17                                                            
CONECT   16    8   17                                                       
CONECT   17   13   14   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)
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SMILES for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)
OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1
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INCHI for NP0334424 (3-(3,5-Dihydroxyphenyl)propionic acid sulfate)
InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
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View in JSmol
Synonyms
ValueSource
3-[3-Hydroxy-4-(sulfooxy)phenyl]propanoateGenerator
3-[3-Hydroxy-4-(sulphooxy)phenyl]propanoateGenerator
3-[3-Hydroxy-4-(sulphooxy)phenyl]propanoic acidGenerator
Chemical FormulaC9H10O7S
Average Mass262.2300 Da
Monoisotopic Mass262.01472 Da
IUPAC Name3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid
Traditional Name3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
InChI KeyWEPNMLSXEATIJK-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
  • 3-phenylpropanoic-acid
    • 

  • Phenylsulfate
    • 

  • Phenoxy compound
    • 

  • 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
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP-0.59ALOGPS
logP1.62ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.92 m³·mol⁻¹ChemAxon
Polarizability23.16 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49844183  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available