NP-MRD: Showing NP-Card for 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate (NP0341785)

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Record Information

Version

2.0

Created at

2024-09-12 10:52:31 UTC

Updated at

2024-09-12 10:52:31 UTC

NP-MRD ID

NP0341785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate

Description

Based on a literature review very few articles have been published on 5-(3',4'-Dihydroxyphenyl)-Œ≥-valerolactone 4'-sulfate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252302182D          

 19 20  0  0  0  0            999 V2000
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H12O7S/c12-9-6-7(5-8-2-4-11(13)17-8)1-3-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)

> <INCHI_KEY>
WAXYAOJFDCCESK-UHFFFAOYNA-N

> <FORMULA>
C11H12O7S

> <MOLECULAR_WEIGHT>
288.27

> <EXACT_MASS>
288.0303739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.18589759137467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
1.7900087083333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.114096051985866

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.169978295304373

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4199289891751405

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
63.29950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       7.803   5.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.137   6.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   3.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.137   3.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803   4.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.470   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.470   5.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.699  -0.405   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.804   3.505   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.794  -1.651   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.804   9.665   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.344   8.125   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.264   8.125   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.223   1.060   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.804   6.585   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      11.804   8.125   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   17                                                  
CONECT    9    6   10   12                                                  
CONECT   10    3    9   18                                                  
CONECT   11    4   13   17                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
CONECT   14   19                                                            
CONECT   15   19                                                            
CONECT   16   19                                                            
CONECT   17    8   11                                                       
CONECT   18   10   19                                                       
CONECT   19   14   15   16   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Value	Source
5-(3',4'-Dihydroxyphenyl)-œ≥-valerolactone 4'-sulfuric acid	Generator
5-(3',4'-Dihydroxyphenyl)-œ≥-valerolactone 4'-sulphate	Generator
5-(3',4'-Dihydroxyphenyl)-œ≥-valerolactone 4'-sulphuric acid	Generator

Chemical Formula

C₁₁H₁₂O₇S

Average Mass

288.2700 Da

Monoisotopic Mass

288.03037 Da

IUPAC Name

{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1

InChI Identifier

InChI=1/C11H12O7S/c12-9-6-7(5-8-2-4-11(13)17-8)1-3-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)

InChI Key

WAXYAOJFDCCESK-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.79	ChemAxon
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.3 m³·mol⁻¹	ChemAxon
Polarizability	26.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate (NP0341785)

MOL for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D MOL for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D SDF for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D-SDF for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

PDB for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D PDB for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

SMILES for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

INCHI for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

Structure for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)

3D Structure for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)