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Showing Compound (-)-trans-Carveol glucoside (FDB001068)

Record Information
Version1.0
Creation date2010-04-08 22:04:49 UTC
Update date2019-11-26 02:55:52 UTC
Primary IDFDB001068
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-trans-Carveol glucoside
Description(-)-trans-Carveol 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 (-)-trans-Carveol glucoside.
CAS Number113349-30-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility12.3 g/LALOGPS
logP-0.04ALOGPS
logP0.22ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.41 m³·mol⁻¹ChemAxon
Polarizability33.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H26O6
IUPAC name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3/t10-,11+,12-,13-,14+,15-,16-/m1/s1
InChI KeyIPOIBBMZOXJYFV-RMPHEQRESA-N
Isomeric SMILESCC(=C)[C@@H]1CC=C(C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Average Molecular Weight314.374
Monoisotopic Molecular Weight314.172938564
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
  • Glycosyl compound
  • O-glycosyl compound
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • P-menthane monoterpenoid
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(-)-trans-Carveol glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059j-9570000000-460b9df9f5a9d63df213Spectrum
Predicted GC-MS(-)-trans-Carveol glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3310190000-478db1c2222144aeaed4Spectrum
Predicted GC-MS(-)-trans-Carveol glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uy0-0922000000-58ba12c29777eb5456002016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-2900000000-f030912ebbe4c776938a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uki-9700000000-b09481e6fdab7c828af72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-1915000000-8a66a6757ce0c7eb807a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0910000000-a65e65a74ec2907e2d5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-3900000000-3c06f2488326c0ac4a7e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-2900000000-bff6396e9cd78645dbc62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ry-8900000000-3638bd8901164ce572652021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-13d6542247ea6c5586802021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-e84bfafef0df13b6b1de2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uei-1901000000-470e6f9d956fc81765e12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-5900000000-f0542c29a585ed50efb72021-09-24View Spectrum
NMRNot Available
ChemSpider ID8885718
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10710378
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29848
CRC / DFC (Dictionary of Food Compounds) IDJXJ97-Y:BRO40-B
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
No data available in table
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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