Posted inUncategorized

Neryl glucoside

July 21, 2017
Common Name

Neryl glucoside Description

Neryl glucoside is found in fats and oils. Neryl glucoside is isolated from Rosa species, rose geranium (Pelargonium graveolens) and grapes3,7-Dimethyl-2,6-octadien-1-ol; (E)-form, O-b-D-Glucopyranoside belongs to the family of Terpene Glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29346 (Neryl glucoside)

Synonyms

Value Source 1,3-Diaza-spiro[4.6]undecane-2,4-dioneHMDB 1,3-diazaspiro[4.6]Undecane-2,4-dioneHMDB

Chemical Formlia

C16H28O6 Average Molecliar Weight

316.3899 Monoisotopic Molecliar Weight

316.188588628 IUPAC Name

2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

22850-13-1 SMILES

CC(C)=CCCC(C)=C/COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-

InChI Key

RMMXLHZEVYNSJO-XFFZJAGNSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Prenol lipids Direct Parent

Terpene glycosides Alternative Parents

  • Fatty acyl glycosides of mono- and disaccharides
  • Hexoses
  • Alkyl glycosides
  • O-glycosyl compounds
  • Monocyclic monoterpenoids
  • Oxanes
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monoterpenoid
  • Monocyclic monoterpenoid
  • Oxane
  • Monosaccharide
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic 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

    • 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 Solubility4.1 mg/mLALOGPS logP0.41ALOGPS logP0.73ChemAxon logS-1.9ALOGPS pKa (Strongest Acidic)12.21ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area99.38 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity83.6 m3·mol-1ChemAxon Polarizability34.81 Å3ChemAxon Number of Rings1ChemAxon 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

    FDB000413 KNApSAcK ID

    Not Available Chemspider ID

    13703052 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29346 Metagene Link

    HMDB29346 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Revizinone

    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: 747435

    Last updated on
    Posted inUncategorized

    Neryl glucoside

    July 21, 2017
    Common Name

    Neryl glucoside Description

    Neryl glucoside is found in fats and oils. Neryl glucoside is isolated from Rosa species, rose geranium (Pelargonium graveolens) and grapes3,7-Dimethyl-2,6-octadien-1-ol; (E)-form, O-b-D-Glucopyranoside belongs to the family of Terpene Glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29346 (Neryl glucoside)

    Synonyms

    Value Source 1,3-Diaza-spiro[4.6]undecane-2,4-dioneHMDB 1,3-diazaspiro[4.6]Undecane-2,4-dioneHMDB

    Chemical Formlia

    C16H28O6 Average Molecliar Weight

    316.3899 Monoisotopic Molecliar Weight

    316.188588628 IUPAC Name

    2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

    2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

    22850-13-1 SMILES

    CC(C)=CCCC(C)=C/COC1OC(CO)C(O)C(O)C1O

    InChI Identifier

    InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-

    InChI Key

    RMMXLHZEVYNSJO-XFFZJAGNSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Lipids and lipid-like moleclies Sub Class

    Prenol lipids Direct Parent

    Terpene glycosides Alternative Parents

  • Fatty acyl glycosides of mono- and disaccharides
  • Hexoses
  • Alkyl glycosides
  • O-glycosyl compounds
  • Monocyclic monoterpenoids
  • Oxanes
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Primary alcohols
  • Hydrocarbon derivatives

    • Substituents

  • Terpene glycoside
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monoterpenoid
  • Monocyclic monoterpenoid
  • Oxane
  • Monosaccharide
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound

    • Molecliar Framework

    Aliphatic heteromonocyclic 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

    • 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 Solubility4.1 mg/mLALOGPS logP0.41ALOGPS logP0.73ChemAxon logS-1.9ALOGPS pKa (Strongest Acidic)12.21ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count4ChemAxon Polar Surface Area99.38 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity83.6 m3·mol-1ChemAxon Polarizability34.81 Å3ChemAxon Number of Rings1ChemAxon 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

    FDB000413 KNApSAcK ID

    Not Available Chemspider ID

    13703052 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29346 Metagene Link

    HMDB29346 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Revizinone

    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: 747435

    Last updated on