Oolongtheanin (CHEM032200)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:12:45 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032200
Identification
Common NameOolongtheanin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3S)-5,7-Dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0,]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidGenerator
(2S,3S)-5,7-Dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC36H28O17
Average Molecular Mass732.603 g/mol
Monoisotopic Mass732.133 g/mol
CAS Registry Number116310-05-5
IUPAC Name(2S,3S)-5,7-dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name(2S,3S)-5,7-dihydroxy-2-{6,9,10-trihydroxy-5-oxo-3-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,9,11-tetraen-12-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
SMILES[H]C12C(=CC(=O)C1(O)OC1=C2C(=CC(O)=C1O)[C@]1([H])OC2=CC(O)=CC(O)=C2C[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]1([H])OC2=CC(O)=CC(O)=C2C[C@]1([H])O
InChI IdentifierInChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,32-,33-,36?/m0/s1
InChI KeyBEHKEBMWHIDHDT-ZGASWZGTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin gallates
Alternative Parents
Substituents
  • Catechin gallate
  • Epigallocatechin
  • Furanoflavonoid or dihydroflavonoid
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • 1-benzopyran
  • Benzopyran
  • Chromane
  • Benzoate ester
  • Coumaran
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility0.21 g/LALOGPS
logP2.81ALOGPS
logP3.44ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.02ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area293.59 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity177.53 m³·mol⁻¹ChemAxon
Polarizability69.52 ųChemAxon
Number of Rings8ChemAxon
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, Positivesplash10-0fsr-0900240800-7c154b2ae7903e2c5ca7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900110100-c685fd86091d0280ed52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fki-0900000000-1d96802bbea43398e3ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0400010900-f6b8faca8440ddf94405Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vu-0900151300-11a62756cf70ae1c6109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-0900000000-f362a1e148287c3554f6Spectrum
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