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(3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside

July 21, 2017
Common Name

(3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside Description

(3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside is found in herbs and spices. (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside is a constituent of fenugreek seeds (Trigonella foenum-graecum).(3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside belongs to the family of Tetrahexoses. These are tetrasaccharides containing four hexose carbohydrates. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29431 ((3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside)

Synonyms

Value Source 1,2-Naphthalenedicarboxylic acidHMDB Naphthalene-1,2-dicarboxylic acidHMDB

Chemical Formlia

C52H88O23 Average Molecliar Weight

1081.2413 Monoisotopic Molecliar Weight

1080.571639122 IUPAC Name

2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

74971-02-1 SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H88O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h21-49,53-65H,7-20H2,1-6H3

InChI Key

RMIGIJOANVYVOV-UHFFFAOYSA-N Chemical Taxonomy Classification

Not classified 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 Solubility0.76 mg/mLALOGPS logP-0.38ALOGPS logP-1.2ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)11.76ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count23ChemAxon Hydrogen Donor Count13ChemAxon Polar Surface Area355.29 Å2ChemAxon Rotatable Bond Count16ChemAxon Refractivity255.79 m3·mol-1ChemAxon Polarizability117.46 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, Positivesplash10-03xr-4100123309-50ec4b38a2e32c6cb818View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-02ml-0220333906-6590b283bd1ac77bbb0eView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-03k9-3212323902-0120fc41ad399e9bf4a1View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-03di-9600012145-44fb5d569d8205e4d85dView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-5900013113-a23bb921946dbcdab072View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0c00-6900003200-38b1ba6be4b38b4a2134View 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

    FDB000533 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

    HMDB29431 Metagene Link

    HMDB29431 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Latrepirdine (dihydrochloride)

    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: 9053730

    Last updated on
    Posted inUncategorized

    (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside

    July 21, 2017
    Common Name

    (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside Description

    (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside is found in herbs and spices. (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside is a constituent of fenugreek seeds (Trigonella foenum-graecum).(3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside belongs to the family of Tetrahexoses. These are tetrasaccharides containing four hexose carbohydrates. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29431 ((3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside)

    Synonyms

    Value Source 1,2-Naphthalenedicarboxylic acidHMDB Naphthalene-1,2-dicarboxylic acidHMDB

    Chemical Formlia

    C52H88O23 Average Molecliar Weight

    1081.2413 Monoisotopic Molecliar Weight

    1080.571639122 IUPAC Name

    2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

    2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

    74971-02-1 SMILES

    COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

    InChI Identifier

    InChI=1S/C52H88O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h21-49,53-65H,7-20H2,1-6H3

    InChI Key

    RMIGIJOANVYVOV-UHFFFAOYSA-N Chemical Taxonomy Classification

    Not classified 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 Solubility0.76 mg/mLALOGPS logP-0.38ALOGPS logP-1.2ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)11.76ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count23ChemAxon Hydrogen Donor Count13ChemAxon Polar Surface Area355.29 Å2ChemAxon Rotatable Bond Count16ChemAxon Refractivity255.79 m3·mol-1ChemAxon Polarizability117.46 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, Positivesplash10-03xr-4100123309-50ec4b38a2e32c6cb818View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-02ml-0220333906-6590b283bd1ac77bbb0eView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-03k9-3212323902-0120fc41ad399e9bf4a1View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-03di-9600012145-44fb5d569d8205e4d85dView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03di-5900013113-a23bb921946dbcdab072View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0c00-6900003200-38b1ba6be4b38b4a2134View 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

    FDB000533 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

    HMDB29431 Metagene Link

    HMDB29431 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Latrepirdine (dihydrochloride)

    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: 9053730

    Last updated on