5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside (CHEM023972)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:24:11 UTC
Update Date2016-11-09 01:17:48 UTC
Accession NumberCHEM023972
Identification
Common Name5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H21O12
Average Molecular Mass501.419 g/mol
Monoisotopic Mass501.103 g/mol
CAS Registry Number680227-23-0
IUPAC Name[7-(dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium
Traditional Name[7-(dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium
SMILES[H][C@]1(CO)O[C@@]([H])([O+]=C2C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)=C2C=CC(=O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI IdentifierInChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1
InChI KeyAYWDHXXMLNALDA-KXJGTOPRSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Benzopyran
  • 1-benzopyran
  • P-quinomethane
  • Quinomethane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Benzenoid
  • Heteroaromatic compound
  • Ketone
  • Secondary alcohol
  • Cyclic ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.34 g/LALOGPS
logP0.92ALOGPS
logP-2.4ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area220.51 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity145.58 m³·mol⁻¹ChemAxon
Polarizability46.98 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0100090000-0bdfe3abc87225db4777Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-2400790000-55854034180c632debe6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dm-5910300000-8cb5ed88d1d2c6f33b03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2300090000-5f750c56de744666ced1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-7900180000-195de1822add5109b54aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-d48b6276e70167a66876Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available