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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:02:47 UTC
Update Date2021-09-26 22:53:02 UTC
HMDB IDHMDB0244924
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(3-Pentylphenyl)acetic acid
Description2-(3-Pentylphenyl)acetic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 2-(3-Pentylphenyl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(3-pentylphenyl)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(3-Pentylphenyl)acetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2-(3-Pentylphenyl)acetateGenerator
(3-Pentylphenyl)acetic acidHMDB
Chemical FormulaC13H18O2
Average Molecular Weight206.285
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-(3-pentylphenyl)acetic acid
Traditional Name(3-pentylphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC=CC(CC(O)=O)=C1
InChI Identifier
InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)
InChI KeyPEGQOIGYZLJMIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.84ALOGPS
logP3.9ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.81 m³·mol⁻¹ChemAxon
Polarizability24.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.76830932474
DeepCCS[M-H]-149.91630932474
DeepCCS[M-2H]-187.33930932474
DeepCCS[M+Na]+163.00330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3-Pentylphenyl)acetic acidCCCCCC1=CC=CC(CC(O)=O)=C12836.0Standard polar33892256
2-(3-Pentylphenyl)acetic acidCCCCCC1=CC=CC(CC(O)=O)=C11722.6Standard non polar33892256
2-(3-Pentylphenyl)acetic acidCCCCCC1=CC=CC(CC(O)=O)=C11729.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Pentylphenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-4900000000-d81e61fb8376bd1aafb72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Pentylphenyl)acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Pentylphenyl)acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Pentylphenyl)acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Pentylphenyl)acetic acid 10V, Positive-QTOFsplash10-0a4i-1890000000-965cde3990893af9aca72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Pentylphenyl)acetic acid 20V, Positive-QTOFsplash10-014r-1900000000-66048184fe7484a3b8872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Pentylphenyl)acetic acid 40V, Positive-QTOFsplash10-052f-6900000000-7a897456c659443f7cf12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Pentylphenyl)acetic acid 10V, Negative-QTOFsplash10-0a4i-0190000000-bdad109071f76133b4002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Pentylphenyl)acetic acid 20V, Negative-QTOFsplash10-0a4i-6590000000-fa98bc8998f757f39cbb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Pentylphenyl)acetic acid 40V, Negative-QTOFsplash10-00kf-5900000000-ab59e900d9c11aeaedd62021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58107628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24749700
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]