Cichorioside F (CHEM024029)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:26:47 UTC
Update Date2016-11-09 01:17:49 UTC
Accession NumberCHEM024029
Identification
Common NameCichorioside F
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H28O10
Average Molecular Mass440.441 g/mol
Monoisotopic Mass440.168 g/mol
CAS Registry Number1086489-72-6
IUPAC Name(3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
Traditional Name(3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
SMILES[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@]21[H]
InChI IdentifierInChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1
InChI KeyVPJIBVRZDKWNNF-YHMCHQIZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Pentose monosaccharide
  • Ketal
  • Gamma butyrolactone
  • Monosaccharide
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Lactone
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.18 g/LALOGPS
logP-0.77ALOGPS
logP-1.8ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.91 m³·mol⁻¹ChemAxon
Polarizability44.07 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01vo-1181900000-cfd4b11cef9b30437c6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0290000000-7abd79ac006a1d11c3daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p6-9770000000-c92260522f5cbe331b37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ki-3912600000-f49785c32e85cd0a0566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ta-0901100000-fa85a46a2ec94fea1a01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0097-9730000000-4fdbaab41f4457a737a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-4e87aaa154acc774102bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-4245900000-c1527d26d03629d22de0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-3094000000-af5ba381ecf7596f0a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002k-0901300000-6c0c3d41b3563d972744Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-8169400000-6901bd4c635a51c5c4d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-9315100000-ced841e845a236ebd5dbSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0302052
FooDB IDFDB001798
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696258
ChEBI IDNot Available
PubChem Compound ID102476813
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available