theaflavin (CHEBI:136609)

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CHEBI:136609 - theaflavin

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ChEBI ID	CHEBI:136609
ChEBI Name	theaflavin
Stars
Definition	A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea.
Last Modified	15 January 2018
Submitter	Keeva
Downloads	Molfile

Formula	C29H24O12
Net Charge	0
Average Mass	564.499
Monoisotopic Mass	564.12678
SMILES	[H][C@]1(c2cc(=O)c(O)c3c(O)c(O)cc([C@@]4([H])Oc5cc(O)cc(O)c5C[C@H]4O)c3c2)Oc2cc(O)cc(O)c2C[C@H]1O
InChI	InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
InChIKey	IPMYMEWFZKHGAX-ZKSIBHASSA-N

Wikipedia

Species of Metabolite	Component	Source	Comments
Camellia sinensis (ncbitaxon:4442)	leaf (BTO:0000713)	Article (Tetrahedron, 1973, v29, 125)

Roles Classification

Chemical Roles:	antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. chelator A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
Biological Roles:	antibacterial agent A substance (or active part thereof) that kills or slows the growth of bacteria. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:	radiation protective agent Any compound that is able to protect normal cells from the damage caused by radiation therapy.

ChEBI Ontology

Outgoing Relation(s)
	theaflavin (CHEBI:136609) has role antibacterial agent (CHEBI:33282)
	theaflavin (CHEBI:136609) has role antioxidant (CHEBI:22586)
	theaflavin (CHEBI:136609) has role chelator (CHEBI:38161)
	theaflavin (CHEBI:136609) has role plant metabolite (CHEBI:76924)
	theaflavin (CHEBI:136609) has role radiation protective agent (CHEBI:66987)
	theaflavin (CHEBI:136609) is a biflavonoid (CHEBI:50128)
	theaflavin (CHEBI:136609) is a polyphenol (CHEBI:26195)

IUPAC Name
3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one

Synonyms	Source
3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one	IUPAC
1,8-bis(3-α,5,7-trihydroxy-2-α-chromanyl)-5H-benzocyclohepten-5-one	ChemIDplus
1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one	ChemIDplus
theaflavine	ChemIDplus
(−)-theaflavin	ChEBI

Manual Xrefs	Databases
102754	ChemSpider
Theaflavin	Wikipedia
HMDB0005788	HMDB
FDB012511	FooDB
C00009348	KNApSAcK
KR20080052675	Patent

Registry Numbers	Sources
Reaxys:25497520	Reaxys
CAS:4670-05-7	ChemIDplus

Citations