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CHEBI:581177 - agrimoniin

ChEBI IDCHEBI:581177
ChEBI Nameagrimoniin
Stars
DefinitionA dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1.
Secondary ChEBI IDsCHEBI:2517, CHEBI:583079
Last Modified28 July 2014
DownloadsMolfile
FormulaC82H54O52
Net Charge0
Average Mass1871.282
Monoisotopic Mass1870.15811
SMILESO=C(O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]34)cc(O)c(O)c2O)c1
InChIInChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1
InChIKeyBZAFROBDXRJYTQ-JVEQELPQSA-N
Roles Classification
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
agrimoniin (CHEBI:581177) is a tannin (CHEBI:26848)
Manual XrefsDatabases
C10210KEGG COMPOUND
C00002907KNApSAcK
Registry NumbersSources
Reaxys:5725677Reaxys
CAS:82203-01-8KEGG COMPOUND
CAS:82203-01-8ChemIDplus
Citations