2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] (CHEM034685)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:07:31 UTC
Update Date2016-11-09 01:21:10 UTC
Accession NumberCHEM034685
Identification
Common Name2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside]
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoic acidGenerator
Chemical FormulaC33H42O17
Average Molecular Mass710.676 g/mol
Monoisotopic Mass710.242 g/mol
CAS Registry Number119558-02-0
IUPAC Name2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate
Traditional Name2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate
SMILESCC(CO)CC(=O)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=CC(OC(=O)CC2=CC=C(O)C=C2)=C1C(C)=O
InChI IdentifierInChI=1S/C33H42O17/c1-14(12-34)8-23(38)47-20-10-19(11-21(25(20)15(2)36)48-24(39)9-17-4-6-18(37)7-5-17)46-33-31(29(43)27(41)22(13-35)49-33)50-32-30(44)28(42)26(40)16(3)45-32/h4-7,10-11,14,16,22,26-35,37,40-44H,8-9,12-13H2,1-3H3
InChI KeyRODXFUFBAAPLPY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.91 g/LALOGPS
logP0.41ALOGPS
logP-0.95ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area268.43 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity166.05 m³·mol⁻¹ChemAxon
Polarizability71.1 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, Positivesplash10-0f77-1613595100-d74f772c270f3e2e4f91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9312220000-12dc6b56b94542788392Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-6944821000-980dcb9ce0de381f2102Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0r0s-4701496400-b1b557b27023f9c38eeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ika-1902352000-49afde9736e79a937096Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w2a-7921600000-7abac9de47064e5e2391Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0101952000-0372facddc681bf0745fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-100a-0927560000-7095481701e3db7b71bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9711243000-1fe37d4000eb9c176107Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0301193100-12b336c48cf916b4685cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0904-2602793000-53a986f737832359b5a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-4192731000-669f832df250caaf060fSpectrum
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 IDHMDB0303777
FooDB IDFDB021649
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