Record Information
Version1.0
Creation date2010-04-08 22:13:44 UTC
Update date2018-05-29 01:36:48 UTC
Primary IDFDB018465
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside
Description(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside.
CAS Number359875-79-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP-0.39ALOGPS
logP-0.27ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area111.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.78 m³·mol⁻¹ChemAxon
Polarizability34.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H26O7
IUPAC name2-(hydroxymethyl)-6-{[4-methyl-1-(propan-2-yl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H26O7/c1-7(2)16-10(4-8(3)5-11(16)23-16)22-15-14(20)13(19)12(18)9(6-17)21-15/h4,7,9-15,17-20H,5-6H2,1-3H3
InChI KeyBMTDVVBLRDGOJT-UHFFFAOYSA-N
Isomeric SMILESCC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight330.3734
Monoisotopic Molecular Weight330.167853186
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Oxirane
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08mr-9342000000-ba096c5ac61c42e45599Spectrum
Predicted GC-MS(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-5300149000-0cf56eea14676740e89eSpectrum
Predicted GC-MS(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0905000000-751d546c5c60901559c22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-a409108f5f2069b550622016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-3900000000-d5358514eb6b7d2656182016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-2918000000-7e43da783cc2204f796e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1901000000-b59e04a07d4ad09c7ffc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-fd2f43f9cc5f6332b58f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0709000000-6972869a3e0bc28c71962021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1649000000-83303a1f88a2cf7a13012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bu0-7942000000-5c70e05c81562f2bb86c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-fa5cbf591b83a4bb3b842021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4639000000-5e5dca32810d5b1b54f82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05i0-5900000000-b11eaba8a244fb9f29d12021-09-25View 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 IDHMDB38979
CRC / DFC (Dictionary of Food Compounds) IDLHY87-G:LKY90-X
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
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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