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

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Record Information
Version2.0
Created at2024-09-12 10:52:31 UTC
Updated at2024-09-12 10:52:31 UTC
NP-MRD IDNP0341785
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate
Description It was first documented in 2021 (PMID: 34318994). Based on a literature review very few articles have been published on 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI

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


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

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

  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

$$$$

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

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3D PDB for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)
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SMILES for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)
OC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1
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INCHI for NP0341785 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate)
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)
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View in JSmol
Synonyms
ValueSource
5-(3',4'-Dihydroxyphenyl)-ϳ-valerolactone 4'-sulfuric acidGenerator
5-(3',4'-Dihydroxyphenyl)-ϳ-valerolactone 4'-sulphateGenerator
5-(3',4'-Dihydroxyphenyl)-ϳ-valerolactone 4'-sulphuric acidGenerator
Chemical FormulaC11H12O7S
Average Mass288.2700 Da
Monoisotopic Mass288.03037 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 NumberNot 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 KeyWAXYAOJFDCCESK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.79ChemAxon
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.3 m³·mol⁻¹ChemAxon
Polarizability26.19 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cecarini V, Cuccioloni M, Zheng Y, Bonfili L, Gong C, Angeletti M, Mena P, Del Rio D, Eleuteri AM: Flavan-3-ol Microbial Metabolites Modulate Proteolysis in Neuronal Cells Reducing Amyloid-beta (1-42) Levels. Mol Nutr Food Res. 2021 Sep;65(18):e2100380. doi: 10.1002/mnfr.202100380. Epub  2021 Aug 7. [PubMed:34318994  ]