delphinidin 3-O-(6''-O-malonyl)-β-glucoside (CHEM042198)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:54:22 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042198
Identification
Common Namedelphinidin 3-O-(6''-O-malonyl)-β-glucoside
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-{[(3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-5-olic acidGenerator
Chemical FormulaC24H21O15
Average Molecular Mass549.415 g/mol
Monoisotopic Mass549.088 g/mol
CAS Registry NumberNot Available
IUPAC Name3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate
Traditional Name3-oxo-3-{[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate
SMILESO[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O
InChI IdentifierInChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/p-1/t16-,20-,21+,22-,24?/m1/s1
InChI KeyURVJYTCBPQJMHX-XRACCFGSSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassPlumeran-type alkaloids
Sub ClassNot Available
Direct ParentPlumeran-type alkaloids
Alternative Parents
Substituents
  • Plumeran-type alkaloid
  • Carbazole
  • Indole or derivatives
  • Anisole
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Cyclic alcohol
  • Methyl ester
  • Tertiary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • 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 Solubility0.95 g/LALOGPS
logP1.22ALOGPS
logP-1.7ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)2.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area252.8 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity139.6 m³·mol⁻¹ChemAxon
Polarizability50.19 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-9514170000-d8501d57dc3e1d7f61e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9226130000-a92e20046255132138a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-6889000000-8cf54d284b1aa3ed951fSpectrum
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 IDHMDB0304327
FooDB IDFDB030808
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 ID25244104
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available