Δ4,5-unsaturated trigalacturonate (PAMDB120302)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120302
Identification
Name: Δ4,5-unsaturated trigalacturonate
Description:This structure was derived from an unsaturated pectate oligosaccharide.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • unsaturated trigalacturonate
Chemical Formula: C18H21O18
Average Molecular Weight: 525.353
Monoisotopic Molecular Weight: 528.09625
InChI Key: OJSLFVXSYWEYPC-CPXHFYNKSA-K
InChI:InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9?,10+,11-,12-,16?,17?,18?/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C([O-])(=O)C3(OC(OC2(C(O)C(O)C(OC1(C(O)C(O)C(O)OC(C(=O)[O-])1))OC(C(=O)[O-])2))C(O)C(O)C=3)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent O-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (CPD-12439)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight525.348 g/molPubChem
XLogP3-AA-3.6 PubChem
Hydrogen Bond Donor Count7 PubChem
Hydrogen Bond Acceptor Count18 PubChem
Rotatable Bond Count4 PubChem
Exact Mass525.073 g/molPubChem
Monoisotopic Mass525.073 g/molPubChem
Topological Polar Surface Area308 A^2PubChem
Heavy Atom Count36 PubChem
Formal Charge-3 PubChem
Complexity860 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count9 PubChem
Undefined Atom Stereocenter Count4 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
PECTATE → PECTATE + Δ4,5-unsaturated trigalacturonate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM46173249