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Showing NP-Card for 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate (NP0339547)

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Record Information
Version2.0
Created at2024-09-11 22:23:13 UTC
Updated at2024-09-11 22:23:13 UTC
NP-MRD IDNP0339547
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)


  Mrv2104 05272300552D          

 20 21  0  0  0  0            999 V2000
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -7.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -7.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -6.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -6.8320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
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3D MOL for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)

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3D SDF for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)

  Mrv2104 05272300552D          

 20 21  0  0  0  0            999 V2000
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -7.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -7.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -6.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -6.8320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339547

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)

> <INCHI_KEY>
OMISYDASOKPVDK-UHFFFAOYNA-N

> <FORMULA>
C11H12O8S

> <MOLECULAR_WEIGHT>
304.27

> <EXACT_MASS>
304.02528852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.956176911653614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
1.4864433866666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.091899520766974

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.257624405104421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731899701527437

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
65.28040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)
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PDB for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.365  -4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.111  -3.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.810  -6.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.652  -7.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.089  -8.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.183  -7.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.905  -4.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.025  -9.015   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.462 -10.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.135  -2.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.931 -10.261   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.506  -9.176   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.135  -0.885   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.304 -11.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.115 -14.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.148 -13.380   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334 -12.127   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.380  -3.330   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.367 -11.346   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      -2.741 -12.753   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1   10                                                       
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    6    9                                                       
CONECT    6    3    4    5                                                  
CONECT    7    1    3   18                                                  
CONECT    8    4   11   12                                                  
CONECT    9    5   11   19                                                  
CONECT   10    2   13   18                                                  
CONECT   11    8    9   14                                                  
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   20                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18    7   10                                                       
CONECT   19    9   20                                                       
CONECT   20   15   16   17   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)
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SMILES for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)
OC1=C(O)C(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1
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INCHI for NP0339547 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-sulfate)
InChI=1/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)
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SynonymsNot Available
Chemical FormulaC11H12O8S
Average Mass304.2700 Da
Monoisotopic Mass304.02529 Da
IUPAC Name{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
Traditional Name{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1
InChI Identifier
InChI=1/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)
InChI KeyOMISYDASOKPVDK-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
logP1.49ChemAxon
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.28 m³·mol⁻¹ChemAxon
Polarizability26.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available