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Ziziphin

July 21, 2017
Common Name

Ziziphin Description

Ziziphin is found in fruits. Ziziphin is a constituent of leaves of Zizyphus jujuba (Chinese date).Ziziphin belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35750 (Ziziphin)

Synonyms

Value Source ZizyphinHMDB

Chemical Formlia

C51H80O18 Average Molecliar Weight

981.1701 Monoisotopic Molecliar Weight

980.534465756 IUPAC Name

3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate Traditional Name

3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate CAS Registry Number

73667-51-3 SMILES

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3

InChI Key

MHCWKKSYGWYURT-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

  • Steroids and steroid derivatives
  • Naphthopyrans
  • Disaccharides
  • O-glycosyl compounds
  • Naphthalenes
  • Ketals
  • Pyrans
  • Oxanes
  • Dicarboxylic acids and derivatives
  • Tetrahydrofurans
  • Secondary alcohols
  • Carboxylic acid esters
  • Polyols
  • Oxacyclic compounds
  • Carbonyl compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Triterpenoid
  • Steroid
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Ketal
  • Dicarboxylic acid or derivatives
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point213 – 215 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.045 mg/mLALOGPS logP3.31ALOGPS logP3.22ChemAxon logS-4.3ALOGPS pKa (Strongest Acidic)12.08ChemAxon pKa (Strongest Basic)-3.5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count16ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area247.82 Å2ChemAxon Rotatable Bond Count11ChemAxon Refractivity241.3 m3·mol-1ChemAxon Polarizability105.4 Å3ChemAxon Number of Rings9ChemAxon 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

  • 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

    FDB014480 KNApSAcK ID

    C00003561 Chemspider ID

    Not Available KEGG Compound ID

    C08991 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Ziziphin NuGOwiki Link

    HMDB35750 Metagene Link

    HMDB35750 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: KN-94 (phosphate)

    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: 10958789

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