Myristicanol B (CHEM034437)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:54:59 UTC
Update Date2016-11-09 01:21:07 UTC
Accession NumberCHEM034437
Identification
Common NameMyristicanol B
ClassSmall Molecule
DescriptionMyristicanol B is found in herbs and spices. Myristicanol B is a constituent of the arils of mace Myristica fragrans.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H28O7
Average Molecular Mass404.454 g/mol
Monoisotopic Mass404.184 g/mol
CAS Registry Number114912-33-3
IUPAC Name(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol
Traditional Name(2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol
SMILESCOC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1
InChI IdentifierInChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6-
InChI KeyJTUBQGXAXOEMNN-SREVYHEPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
Substituents
  • Neolignan skeleton
  • Cinnamyl alcohol
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • M-dimethoxybenzene
  • Phenylpropane
  • Methoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Ether
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.43ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.61 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity110.5 m³·mol⁻¹ChemAxon
Polarizability43.55 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kr-0933000000-9455f9185abd87a871b7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001r-2190120000-93c8c38b1ee5e549be26Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0309500000-ace35c29b98bf2998bdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000m-0913000000-98f10022a5a3c58ea23cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002p-0910000000-5845a854158d9882dcaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0123900000-af70ff38a284a5442b4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052u-0932000000-b6975e7d87870119b54fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-0910000000-a1a50c356a56f54b3aeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05n1-0619400000-36245e94858ca9da5a40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0904100000-427ea778370f179e1f3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-262e7ebea2cd93041548Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0304900000-4d49d13dfb6ecd31ed04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-0913000000-75796f08c5b0f5a43c4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-4921100000-4b9944ab3d7eb481a198Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041312
FooDB IDFDB021231
Phenol Explorer IDNot Available
KNApSAcK IDC00024159
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015152
ChEBI ID175237
PubChem Compound ID131753105
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.