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Record Information
Version4.0
Creation Date2012-09-11 17:44:19 UTC
Update Date2017-09-27 08:29:10 UTC
HMDB IDHMDB0031607
Secondary Accession Numbers
  • HMDB31607
Metabolite Identification
Common Name1-Penten-3-one
Description1-Penten-3-one is found in animal foods. 1-Penten-3-one is present in banana, orange peel oil, grapefruit juice, wine grape, peach, fish oil, chicken fat, black tea, soybean, lovage leaf, endive, oyster, clam and cooked bee
Structure
Thumb
Synonyms
ValueSource
1-Pentene-3-oneMetaCyc
Ethylvinyl ketoneMetaCyc
PentenoneMetaCyc
4-Penten-3-oneMetaCyc
1-Penten-3-one (ethyl vinyl ketone)HMDB
C2H5COCH=ch2HMDB
Ethyl vinyl ketoneHMDB
EthylvinylketoneHMDB
FEMA 3382HMDB
Ketone, ethyl vinylHMDB
Penten-3-oneHMDB
PropionylethyleneHMDB
Vinyl ethyl ketoneHMDB
Chemical FormulaC5H8O
Average Molecular Weight84.1164
Monoisotopic Molecular Weight84.057514878
IUPAC Namepent-1-en-3-one
Traditional Name1-penten-3-one
CAS Registry Number1629-58-9
SMILES
CCC(=O)C=C
InChI Identifier
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
InChI KeyJLIDVCMBCGBIEY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAlpha,beta-unsaturated carbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

Source:

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
Water Solubility20.1 g/LALOGPS
logP0.93ALOGPS
logP1.56ChemAxon
logS-0.62ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.47 m³·mol⁻¹ChemAxon
Polarizability9.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9000000000-670c8b38aed5c5d2ba07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fcfe7a935e7f7c4dd47bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-c26d5bdc7b1b2f711f26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-ae4fcc78d51912ab8c78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-fcfe7a935e7f7c4dd47bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-c26d5bdc7b1b2f711f26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-ae4fcc78d51912ab8c78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-dfbb6ff9374204f78999View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-fd47fc9ee1a1f6ffcc19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-bc1a25b7d533e70ec8c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-dfbb6ff9374204f78999View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-fd47fc9ee1a1f6ffcc19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-bc1a25b7d533e70ec8c5View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-ac6b116a22428e40c451View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008243
KNApSAcK IDC00035785
Chemspider ID14653
KEGG Compound IDNot Available
BioCyc IDCPD-13218
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15394
PDB IDNot Available
ChEBI 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.. .