3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol (CHEM026905)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:18:54 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026905
Identification
Common Name3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol
ClassSmall Molecule
Description3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol is found in root vegetables. 3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol is a constituent of Cyperus rotundus (nutgrass)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(Morpholinomethyl)-nicotinamideHMDB
N-(Morpholinomethyl)nicotinamideHMDB
Chemical FormulaC15H24O3
Average Molecular Mass252.349 g/mol
Monoisotopic Mass252.173 g/mol
CAS Registry Number210106-16-4
IUPAC Name5,9,12-trimethyl-11,14-dioxatetracyclo[6.4.1.1⁹,¹².0¹,⁵]tetradecan-2-ol
Traditional Name5,9,12-trimethyl-11,14-dioxatetracyclo[6.4.1.1⁹,¹².0¹,⁵]tetradecan-2-ol
SMILESCC12CCC(O)C11CC(CC2)C2(C)COC1(C)O2
InChI IdentifierInChI=1S/C15H24O3/c1-12-6-4-10-8-15(12,11(16)5-7-12)14(3)17-9-13(10,2)18-14/h10-11,16H,4-9H2,1-3H3
InChI KeyLKEZYVLTHMLNIH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Ketal
  • Oxepane
  • Oxane
  • Cyclic alcohol
  • Meta-dioxolane
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility0.58 g/LALOGPS
logP1.94ALOGPS
logP2.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.52ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.77 m³·mol⁻¹ChemAxon
Polarizability27.84 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0ukj-7690000000-78fe453b7038b5a10d1eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-7293000000-9f6ef7779d4f8459597cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0090000000-d40c8e83b62dcfe57298Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0090000000-a32d38df6be639527b3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-5390000000-e49cba0613ea5c0cb87fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-85416ff9765ae2a8a254Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0090000000-650f151f9bdd5680bf95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9420000000-bd11c93599a1f2b0d6adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-3c36e9042635f65fec4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0190000000-ad737bd527e68a0a365dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-2690000000-ce462f7bd53ee8240435Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-96235d738c6453145a08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-96235d738c6453145a08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-0190000000-a76add9b31b73555bac7Spectrum
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 IDHMDB0032122
FooDB IDFDB008844
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013452
ChEBI ID169621
PubChem Compound ID85213911
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.