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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:13:53 UTC
Update Date2023-02-21 17:24:45 UTC
HMDB IDHMDB0035275
Secondary Accession Numbers
  • HMDB35275
Metabolite Identification
Common 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.
Structure
Data?1677000285
Synonyms
ValueSource
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
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Name4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
Traditional Name4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole
CAS Registry Number487-62-7
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 KeyDHUZAAUGHUHIDS-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.
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point44 - 45 °CNot Available
Boiling Point281.35 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.234 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.93231661259
DarkChem[M-H]-146.04431661259
DeepCCS[M+H]+142.25530932474
DeepCCS[M-H]-139.68730932474
DeepCCS[M-2H]-175.4130932474
DeepCCS[M+Na]+150.47330932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+143.832859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-142.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.41 minutes32390414
Predicted by Siyang on May 30, 202214.6461 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2148.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid469.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid184.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid287.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid132.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid563.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid654.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1276.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid462.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1308.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid417.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate453.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA493.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsomyristicinCOC1=C2OCOC2=CC(\C=C\C)=C12417.1Standard polar33892256
IsomyristicinCOC1=C2OCOC2=CC(\C=C\C)=C11522.3Standard non polar33892256
IsomyristicinCOC1=C2OCOC2=CC(\C=C\C)=C11633.1Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013937
KNApSAcK IDC00050961
Chemspider ID4941116
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436484
PDB IDNot Available
ChEBI ID173923
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1567561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .