Record Information
Version1.0
Creation date2010-04-08 22:11:20 UTC
Update date2019-11-26 03:10:20 UTC
Primary IDFDB014558
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameThellungianin G
DescriptionThellungianin G belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Thellungianin G has been detected, but not quantified in, anises (Pimpinella anisum). This could make thellungianin g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thellungianin G.
CAS Number97180-28-4
Structure
Thumb
Synonyms
SynonymSource
2-(1',2'-Epoxy)-4-methoxyphenyl-2-methylbutyrateMeSH
2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoateHMDB
4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoateHMDB
EPBHMDB
Epoxypseudobisoeugenyl-2-methylbutyrateHMDB
Epoxypseudoisoeugenol 2-methylbutanoateHMDB
Epoxypseudoisoeugenol-2-methylbutyrateHMDB
4-Methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoic acidGenerator
Thellungianin gMeSH
epoxypseudoisoeugenol-2-methylbutyratebiospider
Thellungianin Gdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.42ALOGPS
logP3.29ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.14 m³·mol⁻¹ChemAxon
Polarizability28.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H20O4
IUPAC name4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate
InChI IdentifierInChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3
InChI KeyVXWVNVFBEJTTKA-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C(=O)OC1=C(C=C(OC)C=C1)C1OC1C
Average Molecular Weight264.3169
Monoisotopic Molecular Weight264.136159128
Classification
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.16%; H 7.63%; O 24.21%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSThellungianin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-5920000000-8ab84559f236f2b98a91Spectrum
Predicted GC-MSThellungianin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSThellungianin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4390000000-4cb8e2f7d303883e3725Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-9540000000-24a4d4d01b3744a1c4c6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-7041af99c259d4a97e18Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1290000000-08201cf560be9198cd46Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-6790000000-03a27acaf56ceada2abbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-074r-4900000000-70f1dcb87da625fe944eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-e8c87c58353ed42de4b8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0590000000-bb5165d9c65e949ab7ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06y9-2920000000-2a4935ae1562b9bd08a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-fb1eb87e87e7b1fe8cd1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0920000000-ab2080bdfe07af8091f3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-151df87dc12f2060b62aSpectrum
NMRNot Available
ChemSpider ID474483
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID545130
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35805
CRC / DFC (Dictionary of Food Compounds) IDNHV06-O:JSO45-X
EAFUS IDNot Available
Dr. Duke IDEPOXY-PSEUDOISOEUGENOL-(2-METHLY-BUTYRATE)
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).