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Ginsenoside B2

Common Name

Ginsenoside B2 Description

Ginsenoside B2 is found in tea. Ginsenoside B2 is a constituent of Panax ginseng (ginseng) and Panax japonicum (Japanese ginseng).Ginsenoside B2 belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35749 (Ginsenoside B2)

Synonyms

Value Source Chikusetsusaponin ivcHMDB Ginsenoside reHMDB

Chemical Formlia

C48H82O18 Average Molecliar Weight

947.1539 Monoisotopic Molecliar Weight

946.55011582 IUPAC Name

2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol Traditional Name

2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol CAS Registry Number

52286-59-6 SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3

InChI Key

PWAOOJDMFUQOKB-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Prenol lipids Sub Class

Terpene glycosides Direct Parent

Triterpene glycosides Alternative Parents

  • Triterpenoids
  • 3-hydroxysteroids
  • 12-hydroxysteroids
  • Alkyl glycosides
  • O-glycosyl compounds
  • Disaccharides
  • Oxanes
  • Secondary alcohols
  • Cyclic alcohols and derivatives
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Triterpene glycoside
  • Polycyclic triterpenoid
  • Triterpenoid
  • Hydroxysteroid
  • 12-hydroxysteroid
  • 3-hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Point201 – 203 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.81 mg/mLALOGPS logP0.6ALOGPS logP-0.042ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)11.85ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count18ChemAxon Hydrogen Donor Count12ChemAxon Polar Surface Area298.14 Å2ChemAxon Rotatable Bond Count12ChemAxon Refractivity234.52 m3·mol-1ChemAxon Polarizability102.74 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

    FDB014479 KNApSAcK ID

    C00003518 Chemspider ID

    382454 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB35749 Metagene Link

    HMDB35749 METLIN ID

    Not Available PubChem Compound

    432449 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: CC123

    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: 22886699