Record Information
Version1.0
Creation date2010-04-08 22:10:59 UTC
Update date2019-11-26 03:09:19 UTC
Primary IDFDB013937
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsomyristicin
DescriptionIsomyristicin 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. Isomyristicin has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make isomyristicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isomyristicin.
CAS Number487-62-7
Structure
Thumb
Synonyms
SynonymSource
1-Methoxy-2,3-methylenedioxy-5-(1-propenyl)benzeneHMDB
4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9ciHMDB
Bromure de propanthelineHMDB
bromuro De proantelinaHMDB
CorrigastHMDB
ErcoraxHMDB
ErcotinaHMDB
KetamanHMDB
KivatinHMDB
NeometantylHMDB
NeopepulsanHMDB
PantasHMDB
PanthelineHMDB
PervagalHMDB
pro-BanthineHMDB
pro-GastronHMDB
ProbantineHMDB
ProdixamonHMDB
PropantelHMDB
Propantelina bromuroHMDB
PropanthelineHMDB
Propantheline bromideHMDB
Propantheline bromide (JP15/usp/inn)HMDB
Propanthelini bromidumHMDB
(E)-4-Methoxy-6-(1-propenyl)-1,3-benzodioxolemanual
4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9CIdb_source
Bromuro de proantelinaHMDB
Isomyristicindb_source
Pro-banthineHMDB
Pro-gastronHMDB
Propantheline bromide (jp15/usp/inn)HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP2.68ALOGPS
logP2.56ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.65 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H12O3
IUPAC name4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
InChI IdentifierInChI=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 KeyDHUZAAUGHUHIDS-ONEGZZNKSA-N
Isomeric SMILESCOC1=C2OCOC2=CC(\C=C\C)=C1
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
Classification
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Styrene
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 68.74%; H 6.29%; O 24.97%DFC
Melting PointMp 44-45°DFC
Boiling PointBp18 166°DFC
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 Indexn45.5D 1.5655DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsomyristicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03fr-1900000000-1e718ab0f626afba9836Spectrum
Predicted GC-MSIsomyristicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-15823bed50cc99a48a7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-e95efed8e96c5a8fd1b02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-6900000000-4d9cbf979e13ccb4d80b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-0bb789077128667671d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6cd868bf344fe582989e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005i-5900000000-532eb22b3e4a8d5c6b052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5563116ddcdbb6fcbc982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-7040b7dd6744e0fa72af2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tc-9600000000-bb3bd6c8138a4f91538a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3b8fc77e2c5dffca77652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0900000000-1e92eb57ad103ca994bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-2900000000-d530f1fbae1a3e3d86932021-09-22View Spectrum
NMRNot Available
ChemSpider ID4941116
ChEMBL IDCHEMBL1642213
KEGG Compound IDNot Available
Pubchem Compound ID6436484
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35275
CRC / DFC (Dictionary of Food Compounds) IDHBZ76-Z:JKL89-U
EAFUS IDNot Available
Dr. Duke IDISOMYRISTICIN
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).