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CHEBI:75642 - arecatannin B1

ChEBI IDCHEBI:75642
ChEBI Namearecatannin B1
Stars
DefinitionA proanthocyanidin consisting of two (−)-epicatechin and one (+)-catechin units joined in sequence by (4β→8)- and (4β→6)-linkages.
Last Modified22 November 2013
Submittermwilliams
DownloadsMolfile
FormulaC45H38O18
Net Charge0
Average Mass866.781
Monoisotopic Mass866.20581
SMILESOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1
InChIKeyPBYRKMXDROOXMU-XKDUFCMJSA-N
Wikipedia
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
arecatannin B1 (CHEBI:75642) has functional parent (+)-catechin (CHEBI:15600)
arecatannin B1 (CHEBI:75642) has functional parent (−)-epicatechin (CHEBI:90)
arecatannin B1 (CHEBI:75642) has role metabolite (CHEBI:25212)
arecatannin B1 (CHEBI:75642) is a hydroxyflavan (CHEBI:72010)
arecatannin B1 (CHEBI:75642) is a polyphenol (CHEBI:26195)
arecatannin B1 (CHEBI:75642) is a proanthocyanidin (CHEBI:26267)
IUPAC Name 
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol
Synonym  Source
epicatechin-(4β→8)-epicatechin-(4β→6)-catechinChEBI
Manual XrefsDatabases
Arecatannin_B1Wikipedia
Registry NumbersSources
Reaxys:4903218Reaxys