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Showing NP-Card for 3,4-Dihydroxyphenylvaleric acid 4 sulfate (NP0334433)

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Record Information
Version2.0
Created at2024-09-09 23:38:58 UTC
Updated at2024-09-09 23:38:59 UTC
NP-MRD IDNP0334433
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Dihydroxyphenylvaleric acid 4 sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)


  Mrv1652310071921172D          

 19 19  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
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3D MOL for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

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3D SDF for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

  Mrv1652310071921172D          

 19 19  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)

> <INCHI_KEY>
CABZBRSEXWBGOQ-UHFFFAOYSA-N

> <FORMULA>
C11H14O7S

> <MOLECULAR_WEIGHT>
290.29

> <EXACT_MASS>
290.046023965

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.234197312451393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
2.5122561106666668

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9605328161029583

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.066515509376874

> <JCHEM_PKA_STRONGEST_BASIC>
-4.414348834647943

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
65.1222

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)
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PDB for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)
HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.208  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.128  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       6.668  11.550   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    3    5    7                                                  
CONECT    9    7   10   12                                                  
CONECT   10    6    9   18                                                  
CONECT   11    4   13   14                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   19                                                            
CONECT   16   19                                                            
CONECT   17   19                                                            
CONECT   18   10   19                                                       
CONECT   19   15   16   17   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)
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SMILES for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)
OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1
Download
INCHI for NP0334433 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)
InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
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View in JSmol
Synonyms
ValueSource
3,4-Dihydroxyphenylvalerate 4 sulfateGenerator
3,4-Dihydroxyphenylvalerate 4 sulphateGenerator
3,4-Dihydroxyphenylvaleric acid 4 sulfuric acidGenerator
3,4-Dihydroxyphenylvaleric acid 4 sulphuric acidGenerator
5-[3-Hydroxy-4-(sulfooxy)phenyl]pentanoateGenerator
5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoateGenerator
5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoic acidGenerator
Chemical FormulaC11H14O7S
Average Mass290.2900 Da
Monoisotopic Mass290.04602 Da
IUPAC Name5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid
Traditional Name5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
InChI KeyCABZBRSEXWBGOQ-UHFFFAOYSA-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
logP-0.05ALOGPS
logP2.51ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.12 m³·mol⁻¹ChemAxon
Polarizability27.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240447  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093619  
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 ReferencesNot Available