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Showing Compound (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside (FDB019652)

Record Information
Version1.0
Creation date2010-04-08 22:14:29 UTC
Update date2019-11-26 03:17:44 UTC
Primary IDFDB019652
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside
Description(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-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 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside.
CAS Number378254-07-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility27.2 g/LALOGPS
logP-1.4ALOGPS
logP-1.5ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.16 m³·mol⁻¹ChemAxon
Polarizability36.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H30O8
IUPAC name2-{[5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3
InChI KeySNALOKSNSOHGKY-UHFFFAOYSA-N
Isomeric SMILESCC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(O)CO
Average Molecular Weight350.4046
Monoisotopic Molecular Weight350.194067936
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
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05rr-9347000000-296c82cbd6259190ac0aSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4231049000-19b536687db091fe13e7Spectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_3_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_4_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_4_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_4_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_5_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_5_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_5_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TMS_6_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TBDMS_3_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TBDMS_4_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside, "(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside,3TMS,#4" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fer-0905000000-1fe6a1f7cf6e9e9b84e02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-1900000000-a1605bf0a4a4a4f510c52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-4900000000-ceda539a77ee7a2208472015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kk-0819000000-8e315c41f3a578d8cc1e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06ri-1912000000-ca21a0beb2f3218ed33a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-459d9742ad2331ff07672015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-d98a20bc21a1b8963acf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mt-5917000000-4819a8c2615a2d8e5d3d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9401000000-b8614d0d901b602603582021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0509000000-0b49a0de0b2d9e0a5cd62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-7912000000-8670fc2b3968d6b260532021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-6920000000-fa09499341cfba27a2202021-09-25View 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 IDHMDB39977
CRC / DFC (Dictionary of Food Compounds) IDGWY38-Q:MCP46-C
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