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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 06:02:48 UTC
Update Date2021-09-23 06:02:48 UTC
HMDB IDHMDB0302050
Secondary Accession NumbersNone
Metabolite Identification
Common NameCichorioside B
DescriptionCichorioside b is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cichorioside b is soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside b can be found in chicory and endive, which makes cichorioside b a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H28O10
Average Molecular Weight440.441
Monoisotopic Molecular Weight440.168247116
IUPAC Name(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
Traditional Name(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]21[H]
InChI Identifier
InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1
InChI KeyZEMSXERQBUSFBA-YNZHIRHJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • O-glycosyl compound
  • Gamma butyrolactone
  • Monosaccharide
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001795
KNApSAcK IDNot Available
Chemspider ID59696256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101701639
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available