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Showing Compound Neryl glucoside (FDB000413)

Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2019-11-26 02:54:45 UTC
Primary IDFDB000413
Secondary Accession Numbers
  • FDB000407
Chemical Information
FooDB NameNeryl glucoside
DescriptionNeryl 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 glucoside.
CAS Number22850-13-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1,3-Diaza-spiro[4.6]undecane-2,4-dioneHMDB
1,3-diazaspiro[4.6]Undecane-2,4-dioneHMDB
(2Z)-3,7-Dimethyl-2,6-octadien-1-ol O-b-D-glucopyranosidemanual
1,3-Diazaspiro[4.6]undecane-2,4-dioneHMDB
Neryl glucosidemanual
Predicted Properties
PropertyValueSource
Water Solubility4.1 g/LALOGPS
logP0.41ALOGPS
logP0.73ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity83.6 m³·mol⁻¹ChemAxon
Polarizability34.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H28O6
IUPAC name2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-
InChI KeyRMMXLHZEVYNSJO-XFFZJAGNSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O
Average Molecular Weight316.3899
Monoisotopic Molecular Weight316.188588628
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
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monoterpenoid
  • Monocyclic monoterpenoid
  • Oxane
  • Monosaccharide
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen 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 60.74%; H 8.92%; O 30.34%DFC
Melting PointMp 68-70° (tetra-Ac)DFC
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 glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000j-6790000000-96948a064e828f221c9fSpectrum
Predicted GC-MSGeranyl glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000l-2200190000-41e6a410c9fc9dc37dcdSpectrum
Predicted GC-MSGeranyl glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1976000000-048989bc3f8171bed9d02016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-4900000000-436ca5e60c85b3da9c292016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-9410000000-5e06d335912a913fa7692016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2928000000-b0ba594a7b810473bb5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03mi-3910000000-b755ad4ea495afd8f67b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9500000000-ad4415b51651339d2bc62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07cs-9803000000-71746f930332ec21ef642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-c2486033dd476107da4b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9300000000-2caf526ff61f261c53fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-7460d7100cf2c1dd3ae72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-6947000000-c9d2aaa4881c09f8009a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ka9-9600000000-fe45769d5e5f004fa9482021-09-22View Spectrum
NMRNot Available
ChemSpider ID13703052
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 IDHMDB29346
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:BBY20-L
EAFUS IDNot Available
Dr. Duke IDNEROL-BETA-D-GLUCOSIDE
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).