Vinaginsenoside R16

Common Name

Vinaginsenoside R16 Description

Vinaginsenoside R16 is found in tea. Vinaginsenoside R16 is a constituent of Panax vietnamensis (Vietnamese ginseng).Vinaginsenoside R16 belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB34397 (Vinaginsenoside R16)

Synonyms

Not Available Chemical Formlia

C47H80O17 Average Molecliar Weight

917.1279 Monoisotopic Molecliar Weight

916.539551134 IUPAC Name

2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

226712-37-4 SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-41-38(58)35(55)33(53)26(19-48)60-41)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3

InChI Key

GOHCSRAOXZPHFO-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as triterpenoids. These are terpene moleclies containing six isoprene units. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Triterpenoids Alternative Parents

  • Steroidal glycosides
  • 12-hydroxysteroids
  • Fatty acyl glycosides of mono- and disaccharides
  • Alkyl glycosides
  • O-glycosyl compounds
  • Disaccharides
  • Oxanes
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives
  • Substituents

  • Triterpenoid
  • Steroidal glycoside
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
  • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
  • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.22 mg/mLALOGPS logP1.13ALOGPS logP0.85ChemAxon logS-3.6ALOGPS pKa (Strongest Acidic)11.86ChemAxon pKa (Strongest Basic)-3.5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count17ChemAxon Hydrogen Donor Count11ChemAxon Polar Surface Area277.91 Å2ChemAxon Rotatable Bond Count12ChemAxon Refractivity228.51 m3·mol-1ChemAxon Polarizability99.91 Å3ChemAxon Number of Rings7ChemAxon Bioavailability0ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Membrane
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB012786 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34397 Metagene Link

    HMDB34397 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: RS 127445

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 22988107