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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:39 UTC
Update Date2022-03-07 02:56:36 UTC
HMDB IDHMDB0040453
Secondary Accession Numbers
  • HMDB40453
Metabolite Identification
Common NameTheaflavonin
DescriptionTheaflavonin belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Theaflavonin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theaflavonin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavonin.
Structure
Data?1563863551
Synonyms
ValueSource
2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC43H36O24
Average Molecular Weight936.7315
Monoisotopic Molecular Weight936.15965208
IUPAC Name2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Traditional Name2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
CAS Registry Number144207-59-0
SMILES
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O
InChI Identifier
InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2
InChI KeyLUYANQLLUZLLRS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl bromide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.24 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.19 g/LALOGPS
logP2.96ALOGPS
logP2.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.41ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area424.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity222.08 m³·mol⁻¹ChemAxon
Polarizability86.05 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+280.19630932474
DeepCCS[M-H]-278.47230932474
DeepCCS[M-2H]-312.50530932474
DeepCCS[M+Na]+286.52530932474
AllCCS[M+H]+283.032859911
AllCCS[M+H-H2O]+283.232859911
AllCCS[M+NH4]+282.932859911
AllCCS[M+Na]+282.832859911
AllCCS[M-H]-293.532859911
AllCCS[M+Na-2H]-298.432859911
AllCCS[M+HCOO]-303.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 10V, Negative-QTOFsplash10-00ri-0500000519-4f72670cbf6164be1b932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 20V, Negative-QTOFsplash10-0axr-1801202906-95948cf51cff56a8ccf72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 40V, Negative-QTOFsplash10-01dl-3900012300-7d710b36075f173a29552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 10V, Negative-QTOFsplash10-000i-0200000109-02983cfeecabba76aa7e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 20V, Negative-QTOFsplash10-05y0-1600000659-c428e7104dd3c0c1cd992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 40V, Negative-QTOFsplash10-05r9-0901202801-16ce5e19f50212e1608e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 10V, Positive-QTOFsplash10-000i-0900001404-84157062c6293945eda92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 20V, Positive-QTOFsplash10-00dr-0900100301-b17ee757a99880e9af912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 40V, Positive-QTOFsplash10-00di-1900201100-4ab70add90c4dd1c6eda2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 10V, Positive-QTOFsplash10-056r-0000001903-6061aa5e5a0f88adf8ed2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 20V, Positive-QTOFsplash10-056r-0400002901-4f80141e33a544f1c5512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaflavonin 40V, Positive-QTOFsplash10-0fg9-9600000111-d7d84dc46dc3acdf836c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020206
KNApSAcK IDC00008921
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752821
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1883421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .