(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein (CHEM025072)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:07:15 UTC
Update Date2016-11-09 01:18:00 UTC
Accession NumberCHEM025072
Identification
Common Name(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein
ClassSmall Molecule
Description(2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein is found in herbs and spices. (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein is a constituent of Chrysanthemum coronarium (chop-suey greens)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2Z)-3-{5-[(4Z)-5-(methylsulphanyl)pent-4-en-2-yn-1-yl]furan-2-yl}prop-2-enalHMDB
Chemical FormulaC13H12O2S
Average Molecular Mass232.298 g/mol
Monoisotopic Mass232.056 g/mol
CAS Registry Number24948-23-0
IUPAC Name(2Z)-3-{5-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]furan-2-yl}prop-2-enal
Traditional Name(2Z)-3-{5-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]furan-2-yl}prop-2-enal
SMILESCS\C=C/C#CCC1=CC=C(O1)\C=C/C=O
InChI IdentifierInChI=1S/C13H12O2S/c1-16-11-4-2-3-6-12-8-9-13(15-12)7-5-10-14/h4-5,7-11H,6H2,1H3/b7-5-,11-4-
InChI KeyUGVHOJSVUOERFS-QXOCYMRCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentFuranoid fatty acids
Alternative Parents
Substituents
  • Furanoid fatty acid
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Heteroaromatic compound
  • Furan
  • Thioenolether
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organosulfur compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP3.5ALOGPS
logP2.61ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.26 m³·mol⁻¹ChemAxon
Polarizability25.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lj-4950000000-87fde86838f243782928Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1290000000-8757c1ab720959ddab26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lj-5950000000-baf768d9638b60d95e90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0595-9600000000-1fcf3a5a6c31d613b559Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-8390000000-9b0e6bf040de477249c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9210000000-e6690fc673a5f9e30837Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-b179c9a6b37df05f1874Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-a669a0550481933a933eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-4890000000-0bd6aaae4036fccf6754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066v-8900000000-fffe7b2c919680dbbf96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1590000000-1f425cfeac79c1073c51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0540-3930000000-7f79329306343dc8ecb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cgm-9800000000-cb14fed8ddad007b1f96Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031070
FooDB IDFDB003072
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776881
ChEBI IDNot Available
PubChem Compound ID131751128
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM