Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38758
Common 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
RefMet Name:	Theaflavin
Synonyms:	[PubChem Synonyms]
Exact Mass:	564.1268 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C29H24O12
InChIKey:	MKTFRRIBCBTOKJ-CRFHJIRQSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Flavonoids [C0000334]
ClassyFire subclass:	Flavans [C0000337]
ClassyFire direct parent:	Flavan-3-ols [C0003012]
MoNA MS spectra:	View MS spectra
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	145453464
HMDB ID:	HMDB0005788
Chemspider ID:	17216345
Plant Metabolite Hub(Pmhub):	MS000040961

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y