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Jujuboside B

Common Name

Jujuboside B Description

Jujuboside B1 is found in fruits. Jujuboside B1 is isolated from seeds of Zizyphus jujuba (Chinese date). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB35745 (Jujuboside B)

Synonyms

Not Available Chemical Formlia

C52H84O21 Average Molecliar Weight

1045.2108 Monoisotopic Molecliar Weight

1044.55050975 IUPAC Name

2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-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-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol Traditional Name

2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-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-7-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol CAS Registry Number

55466-05-2 SMILES

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3

InChI Key

OAVAUZCEOWCYCC-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

  • Oligosaccharides
  • Steroids and steroid derivatives
  • Naphthopyrans
  • O-glycosyl compounds
  • Naphthalenes
  • Ketals
  • Pyrans
  • Oxanes
  • Tetrahydrofurans
  • Tertiary alcohols
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Naphthopyran
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Ketal
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point222 – 225 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.76 mg/mLALOGPS logP0.41ALOGPS logP0.15ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)11.87ChemAxon pKa (Strongest Basic)-3.5ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count21ChemAxon Hydrogen Donor Count11ChemAxon Polar Surface Area314.83 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity251 m3·mol-1ChemAxon Polarizability110.74 Å3ChemAxon Number of Rings10ChemAxon 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, Positivesplash10-05cr-8400901781-b5d87f63e5ccecfde599View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0kh9-6300903740-d7ef1d64de6b8863846dView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0gi0-7400914720-79913bb270ee7e86b588View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-05cr-8400901781-b5d87f63e5ccecfde599View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0kh9-6300903740-d7ef1d64de6b8863846dView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0gi0-7400914720-79913bb270ee7e86b588View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-001i-9200100010-5aba16f41b35ff5a5272View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-01rt-3901300320-eef8b8de5a93c8505e96View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-01vn-7901201100-a3cc56f62c509ceef563View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-001i-9200100010-5aba16f41b35ff5a5272View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-01rt-3901300320-eef8b8de5a93c8505e96View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-01vn-7901201100-a3cc56f62c509ceef563View in MoNA

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar

    • 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

    FDB020665 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

    HMDB35745 Metagene Link

    HMDB35745 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Aloxistatin

    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: 12649382