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Showing Compound Neryl arabinofuranosyl-glucoside (FDB000414)

Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2019-11-26 02:54:46 UTC
Primary IDFDB000414
Secondary Accession Numbers
  • FDB000409
Chemical Information
FooDB NameNeryl arabinofuranosyl-glucoside
DescriptionNeryl arabinofuranosyl-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Neryl arabinofuranosyl-glucoside.
CAS Number84534-32-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2Z)-3,7-Dimethyl-2,6-octadien-1-ol O-[a-L-arabinofuranosyl-(1->6)-b-D-glucopyranoside]manual
Neryl arabinofuranosyl-glucosidemanual
Neryl O-[a-L-arabinofuranosyl-(1->6)-b-D-glucopyranoside]manual
Predicted Properties
PropertyValueSource
Water Solubility3.32 g/LALOGPS
logP-0.24ALOGPS
logP-0.41ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area158.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity110.05 m³·mol⁻¹ChemAxon
Polarizability47.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H36O10
IUPAC name2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-
InChI KeyAWDKYYYAAQQLEF-GHXNOFRVSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight448.5045
Monoisotopic Molecular Weight448.230847372
Classification
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.24%; H 8.09%; O 35.67%DFC
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGeranyl arabinofuranosyl-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001r-8776900000-7e4e1dab97b430ea42f4Spectrum
Predicted GC-MSGeranyl arabinofuranosyl-glucoside, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052b-4643059000-5ba89329dff0c27e8e75Spectrum
Predicted GC-MSGeranyl arabinofuranosyl-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGeranyl arabinofuranosyl-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-1611900000-367f4f69adb4dee901522016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-2911100000-7c35c35c64ad4573797b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nn-9810100000-5c2436d9f069ba779b4d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2853900000-71cb53b5ac794ec62f172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-1921100000-b62126e686565cfffcdb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgm-7920000000-f2f510b1e2d3c381c36d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0113900000-7cd3ca44897a6210c0ca2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-6928000000-eeb4149eb899843727322021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbl-9701000000-5ea147528e0eea565ca82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9210200000-6f52ca25e660ebe4d1bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9100000000-9647028bfd16a4846d1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9200000000-4b0b86c54e4488d6fb2c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID13703054
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 IDHMDB29348
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:BBY21-M
EAFUS IDNot Available
Dr. Duke IDNEROL-6-O-ALPHA-L-ARABINOFURANOSYL-BETA-D-GLUCOPYRANOSIDE
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).