RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136294
RefMet name	Theaflavin
Systematic name	3,4,6-trihydroxy-2,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one
Synonyms	PubChem Synonyms
Exact mass	564.126780 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C29H24O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38758 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H24O12/c30-12-4-17(32)14-8-20(35)28(40-22(14)6-12)11-1-10-2-16(25(37)27(39)24(10)26(38)19(34)3-11)29-21(36)9-15-18(33) 5-13(31)7-23(15)41-29/h1-7,20-21,28-33,35-37,39H,8-9H2,(H,34,38)/t20-,21-,28-,29-/m1/s1
InChIKey	MKTFRRIBCBTOKJ-CRFHJIRQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c2cc(c(c(c2c(=O)c(cc1[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavanols
Distribution of Theaflavin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Theaflavin
External Links
Pubchem CID	145453464
ChEBI ID	136609
HMDB ID	HMDB0005788
Chemspider ID	17216345
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)