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Agavoside A

July 21, 2017
Common Name

Agavoside A Description

Agavoside A is found in green vegetables. Agavoside A is from the famine food Agave americanaAgavoside A belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB34391 (Agavoside A)

Synonyms

Value Source Agaveside aHMDB Agavosid aHMDB

Chemical Formlia

C33H52O9 Average Molecliar Weight

592.7606 Monoisotopic Molecliar Weight

592.361133262 IUPAC Name

5,7,9,13-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10-one Traditional Name

5,7,9,13-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10-one CAS Registry Number

56857-65-9 SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3

InChI Key

NVCUAFIUMZCPGV-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Steroids and steroid derivatives Sub Class

Steroidal glycosides Direct Parent

Steroidal saponins Alternative Parents

  • Triterpenoids
  • Spirostanes and derivatives
  • Oxosteroids
  • O-glycosyl compounds
  • Cyclohexanones
  • Oxanes
  • Monosaccharides
  • Oxolanes
  • Secondary alcohols
  • 1,2-diols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Steroidal saponin
  • Polycyclic triterpenoid
  • Triterpenoid
  • Spirostane skeleton
  • Oxosteroid
  • 12-oxosteroid
  • O-glycosyl compound
  • Glycosyl compound
  • Cyclohexanone
  • Oxane
  • Monosaccharide
  • Oxolane
  • Secondary alcohol
  • Polyol
  • Ketone
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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 PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.027 mg/mLALOGPS logP1.98ALOGPS logP2.89ChemAxon logS-4.3ALOGPS pKa (Strongest Acidic)12.21ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count9ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area134.91 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity152.52 m3·mol-1ChemAxon Polarizability67.3 Å3ChemAxon Number of Rings7ChemAxon Bioavailability1ChemAxon 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

    FDB012777 KNApSAcK ID

    C00003562 Chemspider ID

    3680898 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB34391 Metagene Link

    HMDB34391 METLIN ID

    Not Available PubChem Compound

    4483033 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: HOKU-81

    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: 22567103

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