ContaminantDB: Isomyristicin

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:59:47 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029191

Identification

Common Name

Isomyristicin

Class

Small Molecule

Description

Isomyristicin is found in dill. Isomyristicin is found in dill, parsley and nutmeg oils.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methoxy-2,3-methylenedioxy-5-(1-propenyl)benzene	HMDB
4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9ci	HMDB
Bromure de propantheline	HMDB
bromuro De proantelina	HMDB
Corrigast	HMDB
Ercorax	HMDB
Ercotina	HMDB
Ketaman	HMDB
Kivatin	HMDB
Neometantyl	HMDB
Neopepulsan	HMDB
Pantas	HMDB
Pantheline	HMDB
Pervagal	HMDB
pro-Banthine	HMDB
pro-Gastron	HMDB
Probantine	HMDB
Prodixamon	HMDB
Propantel	HMDB
Propantelina bromuro	HMDB
Propantheline	HMDB
Propantheline bromide	HMDB
Propantheline bromide (JP15/usp/inn)	HMDB
Propanthelini bromidum	HMDB

Chemical Formula

C₁₁H₁₂O₃

Average Molecular Mass

192.211 g/mol

Monoisotopic Mass

192.079 g/mol

CAS Registry Number

487-62-7

IUPAC Name

4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

Traditional Name

4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

SMILES

COC1=C2OCOC2=CC(\C=C\C)=C1

InChI Identifier

InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+

InChI Key

DHUZAAUGHUHIDS-ONEGZZNKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.44 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.56	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.65 m³·mol⁻¹	ChemAxon
Polarizability	20.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-03fr-1900000000-1e718ab0f626afba9836	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	splash10-0006-0900000000-15823bed50cc99a48a7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-e95efed8e96c5a8fd1b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lu-6900000000-4d9cbf979e13ccb4d80b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-0bb789077128667671d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-6cd868bf344fe582989e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005i-5900000000-532eb22b3e4a8d5c6b05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-5563116ddcdbb6fcbc98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-7040b7dd6744e0fa72af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01tc-9600000000-bb3bd6c8138a4f91538a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-3b8fc77e2c5dffca7765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-0900000000-1e92eb57ad103ca994bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-2900000000-d530f1fbae1a3e3d8693	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

HMDB0035275

FooDB ID

FDB013937

Phenol Explorer ID

Not Available

KNApSAcK ID

C00050961

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4941116

ChEBI ID

173923

PubChem Compound ID

6436484

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.

Isomyristicin (CHEM029191)

Structure for CHEM029191: Isomyristicin