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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:00 UTC
Update Date2023-02-21 17:19:37 UTC
HMDB IDHMDB0030472
Secondary Accession Numbers
  • HMDB30472
Metabolite Identification
Common Name4-Ipomeanol
Description4-Ipomeanol, also known as NSC 349438 or (+-)-4-ipomeanol, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review a significant number of articles have been published on 4-Ipomeanol.
Structure
Data?1676999977
Synonyms
ValueSource
1-(3-Furanyl)-4-hydroxy-1-pentanone, 9ciHMDB
3-(4-Hydroxypentanoyl)furanHMDB
NSC 349438HMDB
(+-)-4-IpomeanolHMDB
1-(3-Furyl)-4-hydroxypentanoneHMDB
(+-)-Isomer OF 4-ipomeanolHMDB
4-IpomeanolMeSH
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Name1-(furan-3-yl)-4-hydroxypentan-1-one
Traditional Name1-(furan-3-yl)-4-hydroxypentan-1-one
CAS Registry Number32954-58-8
SMILES
CC(O)CCC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3
InChI KeyRJYQLMILDVERHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
LogP0.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP0.72ALOGPS
logP0.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.59ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.55 m³·mol⁻¹ChemAxon
Polarizability17.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.67631661259
DarkChem[M-H]-134.27831661259
DeepCCS[M+H]+137.97130932474
DeepCCS[M-H]-134.14430932474
DeepCCS[M-2H]-171.79830932474
DeepCCS[M+Na]+147.33630932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.732859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-138.332859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-IpomeanolCC(O)CCC(=O)C1=COC=C12229.2Standard polar33892256
4-IpomeanolCC(O)CCC(=O)C1=COC=C11351.7Standard non polar33892256
4-IpomeanolCC(O)CCC(=O)C1=COC=C11408.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ipomeanol,1TMS,isomer #1CC(CCC(=O)C1=COC=C1)O[Si](C)(C)C1522.9Semi standard non polar33892256
4-Ipomeanol,1TBDMS,isomer #1CC(CCC(=O)C1=COC=C1)O[Si](C)(C)C(C)(C)C1742.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ipomeanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-64da50749677117227b62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ipomeanol GC-MS (1 TMS) - 70eV, Positivesplash10-0002-9200000000-32ba3410766edaa48fed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ipomeanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 10V, Positive-QTOFsplash10-0udi-0900000000-5ccb9c1fb38f30e86c612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 20V, Positive-QTOFsplash10-0ue9-6900000000-e0c78b90f9ae1bc36e492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 40V, Positive-QTOFsplash10-0apl-9300000000-f6d023ed7821a46218a32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 10V, Negative-QTOFsplash10-014i-0900000000-785da8d5e371d88ae4962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 20V, Negative-QTOFsplash10-014i-3900000000-acfff8ee7c34fc06b20c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 40V, Negative-QTOFsplash10-014i-8900000000-df4e528de33268f1571d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 10V, Negative-QTOFsplash10-014i-6900000000-4c1656529a66b92f451d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 20V, Negative-QTOFsplash10-014i-9200000000-49d1dcf8c904e881d36b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 40V, Negative-QTOFsplash10-014i-9000000000-2e2353215ffe9de852d82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 10V, Positive-QTOFsplash10-0gb9-3900000000-cc10bbdede6d2928a68d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 20V, Positive-QTOFsplash10-052b-9100000000-5856312a0469be3fa6642021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ipomeanol 40V, Positive-QTOFsplash10-0002-9000000000-f1fbe923cb21860a6fbb2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002341
KNApSAcK IDC00057347
Chemspider ID33367
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ipomeanol
METLIN IDNot Available
PubChem Compound36284
PDB IDNot Available
ChEBI ID1222143
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .