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Showing Compound Myricanol 5-[arabinosyl-(1->6)-glucoside] (FDB015427)

Record Information
Version1.0
Creation date2010-04-08 22:11:50 UTC
Update date2019-11-26 03:11:35 UTC
Primary IDFDB015427
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMyricanol 5-[arabinosyl-(1->6)-glucoside]
DescriptionMyricanol 5-[arabinosyl-(1->6)-glucoside] belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Myricanol 5-[arabinosyl-(1->6)-glucoside] has been detected, but not quantified in, fruits. This could make myricanol 5-[arabinosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myricanol 5-[arabinosyl-(1->6)-glucoside].
CAS Number593-50-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP0.66ALOGPS
logP0.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area237.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity161.1 m³·mol⁻¹ChemAxon
Polarizability67.3 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC32H44O15
IUPAC name2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3
InChI KeyXNUIYJUJZLMXMW-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1
Average Molecular Weight668.6828
Monoisotopic Molecular Weight668.268020738
Classification
Description Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassCyclic diarylheptanoids
Direct ParentMeta,meta-bridged biphenyls
Alternative Parents
Substituents
  • Meta,meta-bridged biphenyl
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Acetal
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0k9i-6021129000-186ec6fc8f4734d5f3b7Spectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMyricanol 5-[arabinosyl-(1->6)-glucoside], TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfu-0009017000-fcb44bd5f3d29cb5b2c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0109011000-8f50553f0641461927002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-1319000000-7025f2a9280e7f3858462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066s-3237089000-c171aaa821922a6494352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mw-1509002000-ebbace1ffe31996311472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1229000000-ec063b92165fb6addf182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0000092000-af9cb72d8fea33172d082021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pyi-7901181000-0a2273f9316b672eceba2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-4009010000-da9b3c8a5306a262f4a02021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009002000-165ff4f445367e9a40a42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-2404945000-b6f3525ec9ce6415747f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-2809210000-254810b81b3360a1003f2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36527
CRC / DFC (Dictionary of Food Compounds) IDCNJ44-P:KBY74-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
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
Processing...
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