Posted inUncategorized

Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]

July 21, 2017
Common Name

Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] Description

Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] is found in onion-family vegetables. Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] is a constituent of Allium vineale (wild garlic).Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] belongs to the family of Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

Synonyms

Not Available Chemical Formlia

C51H82O21 Average Molecliar Weight

1031.1842 Monoisotopic Molecliar Weight

1030.534859686 IUPAC Name

2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

113576-37-7 SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3

InChI Key

UQSVUVUFOGJARD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities 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

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Steroids and steroid derivatives Direct Parent

Steroidal saponins Alternative Parents

  • Triterpenoids
  • Spirostanes and derivatives
  • Oligosaccharides
  • Delta-5-steroids
  • O-glycosyl compounds
  • Ketals
  • Oxanes
  • Tetrahydrofurans
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • 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 Solubility0.64 mg/mLALOGPS logP0.51ALOGPS logP-0.062ChemAxon logS-3.2ALOGPS pKa (Strongest Acidic)11.75ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count21ChemAxon Hydrogen Donor Count11ChemAxon Polar Surface Area314.83 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity246.83 m3·mol-1ChemAxon Polarizability110.01 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, Positivesplash10-014i-8203520791-ef6d1d5dacd1e620fd16View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0100-2223550940-4eb4071aa7f11ea04b72View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0100-9304560720-4086013ac9c20cd71808View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-03xr-9411201130-85986a2b180d3c75d46bView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-7912510431-61e2f7c0e2e926fd0128View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03di-5901410200-402f43c9ffaf1cb1e25dView 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

    FDB000365 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

    HMDB29309 Metagene Link

    HMDB29309 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Midecamycin

    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: 22589534

    Last updated on
    Posted inUncategorized

    Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside]

    July 21, 2017
    Common Name

    Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] Description

    Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] is found in onion-family vegetables. Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] is a constituent of Allium vineale (wild garlic).Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] belongs to the family of Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29309 (Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside])

    Synonyms

    Not Available Chemical Formlia

    C51H82O21 Average Molecliar Weight

    1031.1842 Monoisotopic Molecliar Weight

    1030.534859686 IUPAC Name

    2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

    2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[oxane-2,6-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

    113576-37-7 SMILES

    CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

    InChI Identifier

    InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3

    InChI Key

    UQSVUVUFOGJARD-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities 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

    Chemical entities Super Class

    Organic compounds Class

    Lipids and lipid-like moleclies Sub Class

    Steroids and steroid derivatives Direct Parent

    Steroidal saponins Alternative Parents

  • Triterpenoids
  • Spirostanes and derivatives
  • Oligosaccharides
  • Delta-5-steroids
  • O-glycosyl compounds
  • Ketals
  • Oxanes
  • Tetrahydrofurans
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound

    • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • 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 Solubility0.64 mg/mLALOGPS logP0.51ALOGPS logP-0.062ChemAxon logS-3.2ALOGPS pKa (Strongest Acidic)11.75ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count21ChemAxon Hydrogen Donor Count11ChemAxon Polar Surface Area314.83 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity246.83 m3·mol-1ChemAxon Polarizability110.01 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, Positivesplash10-014i-8203520791-ef6d1d5dacd1e620fd16View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0100-2223550940-4eb4071aa7f11ea04b72View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0100-9304560720-4086013ac9c20cd71808View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-03xr-9411201130-85986a2b180d3c75d46bView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-7912510431-61e2f7c0e2e926fd0128View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-03di-5901410200-402f43c9ffaf1cb1e25dView 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

    FDB000365 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

    HMDB29309 Metagene Link

    HMDB29309 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Midecamycin

    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: 22589534

    Last updated on