2-alpha-Ethoxydihydrophytuberin (CHEM026286)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:54:19 UTC
Update Date2016-11-09 01:18:14 UTC
Accession NumberCHEM026286
Identification
Common Name2-alpha-Ethoxydihydrophytuberin
ClassSmall Molecule
Description2-alpha-ethoxydihydrophytuberin is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 2-alpha-ethoxydihydrophytuberin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-alpha-ethoxydihydrophytuberin can be found in potato, which makes 2-alpha-ethoxydihydrophytuberin a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-a-EthoxydihydrophytuberinGenerator
2-Α-ethoxydihydrophytuberinGenerator
Chemical FormulaC19H32O5
Average Molecular Mass340.454 g/mol
Monoisotopic Mass340.225 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate
Traditional Name2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate
SMILESCCO[C@@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O
InChI IdentifierInChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1
InChI KeyWZOSFKXVOJBVII-UWAKZDDMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Furofuran
  • Monosaccharide
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.017 g/LALOGPS
logP3.51ALOGPS
logP2.92ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity89.27 m³·mol⁻¹ChemAxon
Polarizability37.76 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-2097000000-7fc7a4ea7e271394f9f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-7091000000-c287d533af2d9c515537Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-7390000000-b32084cc3b875fcf378aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-3089000000-ddb18a3614441c898edcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-3092000000-f3faf0ca64cae4a3c424Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9080000000-dd8d81e5afd06aad6a21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0091000000-4a2d0b4b211572fcb553Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-5191000000-82bde92a6daa67cb59dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9151000000-d3591e209c6f1abdedb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-a10e728b3f6b8c890ae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4s-4091000000-29dd68bc52ed77890ddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2093000000-e587dab2ce128458e787Spectrum
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 IDHMDB0302961
FooDB IDFDB007073
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10366577
ChEBI IDNot Available
PubChem Compound ID23252256
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available