Record Information
Version1.0
Creation date2012-01-13 17:26:00 UTC
Update date2015-07-21 07:01:19 UTC
Primary IDFDB029824
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxyphenyl-valeric acid
Description3-Hydroxyphenyl-valeric acid, also known as 5-(3-hydroxyphenyl)pentanoate, 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. Based on a literature review a small amount of articles have been published on 3-Hydroxyphenyl-valeric acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
3-Hydroxyphenyl-valerateGenerator
5-(3-Hydroxyphenyl)pentanoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
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
Chemical FormulaC11H14O3
IUPAC name5-(3-hydroxyphenyl)pentanoic acid
InChI IdentifierInChI=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
Isomeric SMILESOC(=O)CCCCC1=CC=CC(O)=C1
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Hydroxyphenyl-valeric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ac3-4900000000-c739c4db398c748bd220Spectrum
Predicted GC-MS3-Hydroxyphenyl-valeric acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9771000000-2b8c9e2c305a51e77b2dSpectrum
Predicted GC-MS3-Hydroxyphenyl-valeric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-c2880482f621a14c6225Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-23b5d98bae9b9d89373bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-1825a9bb91312580c055Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-ed90173bcd216412ad27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-0900000000-8f03e8572c793b8c6131Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-73520fd9def5c3aba038Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-fe35c28f52b936362a2aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-2900000000-67cda16fa0d6f905f83fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9500000000-f925a8d24effbc2e0ccdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b336d2e98c182ff7e0b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0603-1900000000-d0af98aff30c6af1261aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-8900000000-6873c6aa3f366b70dcd1Spectrum
NMRNot Available
ChemSpider ID8735108
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10559720
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID987
DrugBank IDNot Available
HMDB IDHMDB41666
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite ID987
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference