Showing Compound Thellungianin G (FDB014558)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:20 UTC

Update date

2019-11-26 03:10:20 UTC

Primary ID

FDB014558

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Thellungianin G

Description

Thellungianin 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 Number

97180-28-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
2-(1',2'-Epoxy)-4-methoxyphenyl-2-methylbutyrate	MeSH
2-(1',2'-Epoxypropyl)-4-methoxyphenyl 2-methylbutanoate	HMDB
4-Methoxy-2-(3-methyl-2-oxiranyl)phenyl 2-methylbutanoate	HMDB
EPB	HMDB
Epoxypseudobisoeugenyl-2-methylbutyrate	HMDB
Epoxypseudoisoeugenol 2-methylbutanoate	HMDB
Epoxypseudoisoeugenol-2-methylbutyrate	HMDB
4-Methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoic acid	Generator
Thellungianin g	MeSH
epoxypseudoisoeugenol-2-methylbutyrate	biospider
Thellungianin G	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.29	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.14 m³·mol⁻¹	ChemAxon
Polarizability	28.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H20O4

IUPAC name

4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate

InChI Identifier

InChI=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 Key

VXWVNVFBEJTTKA-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)C(=O)OC1=C(C=C(OC)C=C1)C1OC1C

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

a phenylpropanoid (CPD-9948 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.16%; H 7.63%; O 24.21%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Thellungianin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-5920000000-8ab84559f236f2b98a91	Spectrum
Predicted GC-MS	Thellungianin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Thellungianin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4390000000-4cb8e2f7d303883e3725	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06ri-9540000000-24a4d4d01b3744a1c4c6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-7041af99c259d4a97e18	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-08201cf560be9198cd46	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-6790000000-03a27acaf56ceada2abb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-074r-4900000000-70f1dcb87da625fe944e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0190000000-e8c87c58353ed42de4b8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0590000000-bb5165d9c65e949ab7cc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06y9-2920000000-2a4935ae1562b9bd08a8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-fb1eb87e87e7b1fe8cd1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0920000000-ab2080bdfe07af8091f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-151df87dc12f2060b62a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

474483

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

545130

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35805

CRC / DFC (Dictionary of Food Compounds) ID

NHV06-O:JSO45-X

EAFUS ID

Not Available

Dr. Duke ID

EPOXY-PSEUDOISOEUGENOL-(2-METHLY-BUTYRATE)

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Thellungianin G (FDB014558)

Structure for FDB014558 (Thellungianin G)