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CHEBI:81227 - cinnamtannin A2

ChEBI IDCHEBI:81227
ChEBI Namecinnamtannin A2
Stars
DefinitionA proanthocyanidin isolated from Cinnamomum cassia.
Last Modified15 June 2015
DownloadsMolfile
FormulaC60H50O24
Net Charge0
Average Mass1155.036
Monoisotopic Mass1154.26920
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)cc(O)c2c1O[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)C2
InChIInChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1
InChIKeyQFLMUASKTWGRQE-JNIIMKSASA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
cinnamtannin A2 (CHEBI:81227) has role plant metabolite (CHEBI:76924)
cinnamtannin A2 (CHEBI:81227) is a proanthocyanidin (CHEBI:26267)
IUPAC Name 
(12R,13R,14R,22R,23R,24R,32R,33R,34S,42R,43R)-12,22,32,42-tetrakis(3,4-dihydroxyphenyl)-13,14,23,24,33,34,43,44-octahydro-12H,22H,32H,422H-[14,28:24,38:34,48-quater-1-benzopyran]-13,15,17,23,25,27,33,35,37,43,45,47-dodecol
Manual XrefsDatabases
C17625KEGG COMPOUND
HMDB0037661HMDB
Registry NumbersSources
Reaxys:4780804Reaxys
Citations