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Showing NP-Card for 3-Hydroxyphenyl-valeric acid (NP0339458)

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Record Information
Version2.0
Created at2024-09-11 21:57:10 UTC
Updated at2024-09-11 21:57:11 UTC
NP-MRD IDNP0339458
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxyphenyl-valeric acid
Description3-Hydroxyphenyl-valeric acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 3-Hydroxyphenyl-valeric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339458 (3-Hydroxyphenyl-valeric acid)


  Mrv0541 02271201332D          

 14 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for NP0339458 (3-Hydroxyphenyl-valeric acid)

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3D SDF for NP0339458 (3-Hydroxyphenyl-valeric acid)

  Mrv0541 02271201332D          

 14 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339458

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)

> <INCHI_KEY>
CMLIEOOXQFWANJ-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.057640359771245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxyphenyl)pentanoic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.6411347786666663

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.105177849151255

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.484398036989744

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478422262547249

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
53.1495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-hydroxyphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339458 (3-Hydroxyphenyl-valeric acid)
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PDB for NP0339458 (3-Hydroxyphenyl-valeric acid)
HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.357  -3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.310  -3.286   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0339458 (3-Hydroxyphenyl-valeric acid)
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SMILES for NP0339458 (3-Hydroxyphenyl-valeric acid)
OC(=O)CCCCC1=CC=CC(O)=C1
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INCHI for NP0339458 (3-Hydroxyphenyl-valeric acid)
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)
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View in JSmol
Synonyms
ValueSource
3-Hydroxyphenyl-valerateGenerator
5-(3-Hydroxyphenyl)pentanoateGenerator
Chemical FormulaC11H14O3
Average Mass194.2271 Da
Monoisotopic Mass194.09429 Da
IUPAC Name5-(3-hydroxyphenyl)pentanoic acid
Traditional Name5-(3-hydroxyphenyl)pentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCC1=CC=CC(O)=C1
InChI Identifier
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3,5-6,8,12H,1-2,4,7H2,(H,13,14)
InChI KeyCMLIEOOXQFWANJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Hydroxy fatty acid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.97ALOGPS
logP2.64ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.48ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.15 m³·mol⁻¹ChemAxon
Polarizability21.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041666  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029824  
KNApSAcK IDNot Available
Chemspider ID8735108  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10559720  
PDB IDNot Available
ChEBI ID137517  
Good Scents IDNot Available
References
General References