Posted inUncategorized

Brassicoside

July 21, 2017
Common Name

Brassicoside Description

Isorhamnetin 3-sophoroside 7-glucoside is found in spinach. Isorhamnetin 3-sophoroside 7-glucoside is from Brassica napusBrassicoside belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29480 (Brassicoside)

Synonyms

Value Source Isorhamnetin 3-sophoroside-7-glucosideHMDB

Chemical Formlia

C34H42O22 Average Molecliar Weight

802.6841 Monoisotopic Molecliar Weight

802.216773028 IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one CAS Registry Number

17331-29-2 SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3

InChI Key

GFXVHGLRIICEQY-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Flavonoids Direct Parent

Flavonoid-7-O-glycosides Alternative Parents

  • Flavonoid-3-O-glycosides
  • 3-O-methylated flavonoids
  • Flavones
  • 4-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • Phenolic glycosides
  • Disaccharides
  • Chromones
  • O-glycosyl compounds
  • Methoxyphenols
  • Phenoxy compounds
  • Methoxybenzenes
  • Anisoles
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Pyranones and derivatives
  • Oxanes
  • Vinylogous acids
  • Heteroaromatic compounds
  • Secondary alcohols
  • Oxacyclic compounds
  • Acetals
  • Polyols
  • Hydrocarbon derivatives
  • Organic oxides
  • Primary alcohols

    • Substituents

  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Oxane
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic 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 Point209 – 212 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility11.5 mg/mLALOGPS logP-0.97ALOGPS logP-4ChemAxon logS-1.8ALOGPS pKa (Strongest Acidic)8.22ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count22ChemAxon Hydrogen Donor Count13ChemAxon Polar Surface Area353.9 Å2ChemAxon Rotatable Bond Count11ChemAxon Refractivity178.32 m3·mol-1ChemAxon Polarizability75.83 Å3ChemAxon Number of Rings6ChemAxon 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, 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

    • 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

    FDB000607 KNApSAcK ID

    C00005579 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29480 Metagene Link

    HMDB29480 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Alprenolol (hydrochloride)

    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: 2962217

    Last updated on
    Posted inUncategorized

    Brassicoside

    July 21, 2017
    Common Name

    Brassicoside Description

    Isorhamnetin 3-sophoroside 7-glucoside is found in spinach. Isorhamnetin 3-sophoroside 7-glucoside is from Brassica napusBrassicoside belongs to the family of Flavonoid O-Glycosides. These are compounds containing a carbohydrate moiety which is o-glycosidically linked to one of the flavonoid backbones (2-phenylchromen-4-one, 3-phenylchromen-4-one or 4-phenylcoumarin). Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29480 (Brassicoside)

    Synonyms

    Value Source Isorhamnetin 3-sophoroside-7-glucosideHMDB

    Chemical Formlia

    C34H42O22 Average Molecliar Weight

    802.6841 Monoisotopic Molecliar Weight

    802.216773028 IUPAC Name

    3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one Traditional Name

    3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one CAS Registry Number

    17331-29-2 SMILES

    COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

    InChI Identifier

    InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3

    InChI Key

    GFXVHGLRIICEQY-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Phenylpropanoids and polyketides Sub Class

    Flavonoids Direct Parent

    Flavonoid-7-O-glycosides Alternative Parents

  • Flavonoid-3-O-glycosides
  • 3-O-methylated flavonoids
  • Flavones
  • 4-hydroxyflavonoids
  • 5-hydroxyflavonoids
  • Phenolic glycosides
  • Disaccharides
  • Chromones
  • O-glycosyl compounds
  • Methoxyphenols
  • Phenoxy compounds
  • Methoxybenzenes
  • Anisoles
  • 1-hydroxy-2-unsubstituted benzenoids
  • 1-hydroxy-4-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Pyranones and derivatives
  • Oxanes
  • Vinylogous acids
  • Heteroaromatic compounds
  • Secondary alcohols
  • Oxacyclic compounds
  • Acetals
  • Polyols
  • Hydrocarbon derivatives
  • Organic oxides
  • Primary alcohols

    • Substituents

  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Oxane
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic 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 Point209 – 212 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility11.5 mg/mLALOGPS logP-0.97ALOGPS logP-4ChemAxon logS-1.8ALOGPS pKa (Strongest Acidic)8.22ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count22ChemAxon Hydrogen Donor Count13ChemAxon Polar Surface Area353.9 Å2ChemAxon Rotatable Bond Count11ChemAxon Refractivity178.32 m3·mol-1ChemAxon Polarizability75.83 Å3ChemAxon Number of Rings6ChemAxon 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, 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

    • 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

    FDB000607 KNApSAcK ID

    C00005579 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29480 Metagene Link

    HMDB29480 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Alprenolol (hydrochloride)

    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: 2962217

    Last updated on