NP-MRD: Showing NP-Card for 3,5-Dihydroxyphenylvaleric acid sulfate (NP0334439)

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Record Information

Version

2.0

Created at

2024-09-09 23:40:58 UTC

Updated at

2024-09-09 23:40:58 UTC

NP-MRD ID

NP0334439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-Dihydroxyphenylvaleric acid sulfate

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310071921302D          

 19 19  0  0  0  0            999 V2000
    1.4289   -3.3000    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  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>
NP0334439

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
GXGQOCNOANVHKV-UHFFFAOYSA-N

> <FORMULA>
C11H14O7S

> <MOLECULAR_WEIGHT>
290.29

> <EXACT_MASS>
290.046023965

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36608248582627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
1.8622561106666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.651508975368418

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9385633106814781

> <JCHEM_PKA_STRONGEST_BASIC>
-6.029638239373559

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
65.1222

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667  -6.160   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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.439  -7.494   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.899  -4.826   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      10.669  -6.160   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    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    9   10                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5    7   12                                                  
CONECT   10    6    7   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

View in JSmol

Synonyms

Value	Source
3,5-Dihydroxyphenylvalerate sulfate	Generator
3,5-Dihydroxyphenylvalerate sulphate	Generator
3,5-Dihydroxyphenylvaleric acid sulfuric acid	Generator
3,5-Dihydroxyphenylvaleric acid sulphuric acid	Generator
5-[3-Hydroxy-5-(sulfooxy)phenyl]pentanoate	Generator
5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoate	Generator
5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₇S

Average Mass

290.2900 Da

Monoisotopic Mass

290.04602 Da

IUPAC Name

5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid

Traditional Name

5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1

InChI Identifier

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

InChI Key

GXGQOCNOANVHKV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Phenylsulfate
Sulfated fatty acid
Arylsulfate
Phenoxy compound
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	-0.14	ALOGPS
logP	1.86	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.12 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	1	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

HMDB0240452

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093627

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

Not Available

Showing NP-Card for 3,5-Dihydroxyphenylvaleric acid sulfate (NP0334439)

MOL for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

3D MOL for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

3D SDF for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

3D-SDF for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

PDB for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

3D PDB for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

SMILES for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

INCHI for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

Structure for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)

3D Structure for NP0334439 (3,5-Dihydroxyphenylvaleric acid sulfate)