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2-O-p-Coumaroyl-D-glucose

July 21, 2017
Common Name

2-O-p-Coumaroyl-D-glucose Description

2-O-p-Coumaroyl-D-glucose is found in green vegetables. 2-O-p-Coumaroyl-D-glucose is isolated from various commercial rhubarbs (Rheum sp.). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB39167 (2-O-p-Coumaroyl-D-glucose)

Synonyms

Not Available Chemical Formlia

C15H18O8 Average Molecliar Weight

326.2986 Monoisotopic Molecliar Weight

326.100167552 IUPAC Name

2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate Traditional Name

2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate CAS Registry Number

110351-44-5 SMILES

OCC1OC(O)C(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(15(21)22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+

InChI Key

ROJVJYZGYUIFEF-ZZXKWVIFSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Kingdom

Chemical entities Super Class

Organic compounds Class

Phenylpropanoids and polyketides Sub Class

Cinnamic acids and derivatives Direct Parent

Coumaric acid esters Alternative Parents

  • Cinnamic acid esters
  • Coumaric acids and derivatives
  • Hexoses
  • Styrenes
  • 1-hydroxy-2-unsubstituted benzenoids
  • Fatty acid esters
  • Oxanes
  • Enoate esters
  • Hemiacetals
  • Secondary alcohols
  • Oxacyclic compounds
  • Polyols
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Organic oxides
  • Primary alcohols
  • Carbonyl compounds

    • Substituents

  • Coumaric acid ester
  • Coumaric acid or derivatives
  • Hexose monosaccharide
  • Cinnamic acid ester
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Monosaccharide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Food

    • Biofunction

  • Nutrient

    • Application

  • Nutrient

    • Cellliar locations

    Not Available Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point204 – 206 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility7.73 mg/mLALOGPS logP-0.45ALOGPS logP-0.2ChemAxon logS-1.6ALOGPS pKa (Strongest Acidic)9.39ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count5ChemAxon Polar Surface Area136.68 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity77.47 m3·mol-1ChemAxon Polarizability31.77 Å3ChemAxon Number of Rings2ChemAxon 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

    Not Available 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

    FDB018694 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

    HMDB39167 Metagene Link

    HMDB39167 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Novobiocin (Sodium)

    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: 12606613

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