Showing metabocard for 5-Phenylvaleric acid (BMDB0002043)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:21 UTC
Update Date2020-04-22 15:09:31 UTC
BMDB IDBMDB0002043
Secondary Accession Numbers
  • BMDB02043
Metabolite Identification
Common Name5-Phenylvaleric acid
Description5-Phenylvaleric acid, also known as delta-phenylvalerate or benzenepentanoic-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. Based on a literature review a small amount of articles have been published on 5-Phenylvaleric acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Benzenepentanoic-acidChEBI
delta-Phenylvaleric acidChEBI
Phenylpentanoic acidChEBI
Phenylvaleric acidChEBI
delta-PhenylvalerateGenerator
Δ-phenylvalerateGenerator
Δ-phenylvaleric acidGenerator
PhenylpentanoateGenerator
PhenylvalerateGenerator
5-PhenylvalerateGenerator
5-Phenyl valeric acidHMDB
5-Phenyl-pentanoateHMDB
5-Phenyl-pentanoic acidHMDB
5-PhenylpentanoateHMDB, Generator
5-Phenylpentanoic acidHMDB
5-Phenzylvaleric acidHMDB
BenzenepentanoateHMDB
Benzenepentanoic acidHMDB
5-PHENYLVALERIC ACIDChEBI
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name5-phenylpentanoic acid
Traditional Name5-phenylvaleric acid
CAS Registry Number2270-20-4
SMILES
OC(=O)CCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChI KeyBYHDDXPKOZIZRV-UHFFFAOYSA-N
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
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point57.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.61 mg/mL at 25 °CNot Available
LogP2.94AUSTIN,RP ET AL. (1995)
Predicted Properties
PropertyValueSource
logP2.81ALOGPS
logP2.94ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)4.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability20.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9500000000-40d787bf66ca5dda522bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9500000000-40d787bf66ca5dda522bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-8900000000-5296b96690317532ca1eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00s6-9700000000-227b64a8a260a32c27eeView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-0900000000-2532a979e5230329e9baView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0059-9300000000-e7e07895512abecadb47View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0059-9300000000-21f8c2e8f7b5da8e34b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ab446b7012855b1a8a55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0900000000-972070ac34ddee7445b9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-eea7002b95a52f950890View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-39f4eff93a3c16d00cd2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-3802cad446880b5af830View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-7900000000-2528c131a2de9ac708deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0900000000-4f4a037239e73a53cdf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02cu-3900000000-936e06346a570c604254View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-92d6e2de2b078e3954ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-de1484cb2a2e1d3a5b25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1900000000-9d6f7e74ce616c37025dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-ef694ab6a04429c4c121View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mo-4900000000-b5c629ea77ec81ae3ef1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9700000000-53cb591a2562f9e4a0a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-cc3debc3900bcf64ee11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-583273c8100f9e55b4bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-3900000000-133ba70d31d2dfc831cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6f75ad94e1497eec8139View in MoNA
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002043
DrugBank IDDB04051
Phenol Explorer Compound IDNot Available
FooDB IDFDB022814
KNApSAcK IDNot Available
Chemspider ID15886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6456
PubChem Compound16757
PDB IDNot Available
ChEBI ID40131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available