ContaminantDB: Angeloylsenkyunolide F

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:58:28 UTC

Update Date

2016-11-09 01:20:51 UTC

Accession Number

CHEM033162

Identification

Common Name

Angeloylsenkyunolide F

Class

Small Molecule

Description

Angeloylsenkyunolide F is found in green vegetables. Angeloylsenkyunolide F is a constituent of Angelica acutiloba (Dong Dang Gui).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[(1E)-3-oxo-1,3,6,7-Tetrahydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₁₇H₂₀O₄

Average Molecular Mass

288.338 g/mol

Monoisotopic Mass

288.136 g/mol

CAS Registry Number

112899-64-6

IUPAC Name

1-[(1E)-3-oxo-1,3,6,7-tetrahydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate

Traditional Name

1-[(1E)-3-oxo-6,7-dihydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate

SMILES

CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4+,15-10+

InChI Key

JZZIVNUYKVAAGC-JZFHRPHZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Fatty acyl
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.72	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.39 m³·mol⁻¹	ChemAxon
Polarizability	30.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9210000000-f8569c5035c22599539d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-5590000000-4d8adfffc3eebf76d480	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-9320000000-420eada7b72079c626da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fai-9000000000-6e372739b63755a9172e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1690000000-b1579a90c3bef89847bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0541-6960000000-78b77bba9747a069542b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r2-8900000000-9a56a9c4e3dc3e2ace79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-3490000000-e9bc86a05c0d8426c6b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-5920000000-59f6a567fcfe874b418d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-9800000000-4af344718b0c1619cddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-3290000000-92008d85e013cedc83cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0012-3900000000-1cd3230a52cd91c7dd45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9600000000-727477cc6cbe4383905e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039858

FooDB ID

FDB019516

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054188

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014890

ChEBI ID

174752

PubChem Compound ID

131752734

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Angeloylsenkyunolide F (CHEM033162)

Structure for CHEM033162: Angeloylsenkyunolide F