CHEBI:581177 - agrimoniin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name agrimoniin
ChEBI ID CHEBI:581177
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:2517, CHEBI:583079
Supplier Information
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Formula C82H54O52
Net Charge 0
Average Mass 1871.27500
Monoisotopic Mass 1870.15811
InChI InChI=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
InChIKey BZAFROBDXRJYTQ-JVEQELPQSA-N
SMILES Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Roles Classification
Application(s): astringent
A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
(via tannin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing agrimoniin (CHEBI:581177) is a tannin (CHEBI:26848)
Manual Xrefs Databases
C00002907 KNApSAcK
C10210 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
5725677 Reaxys Registry Number Reaxys
82203-01-8 CAS Registry Number KEGG COMPOUND
82203-01-8 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
1444208 PubMed citation Europe PMC
Last Modified
28 July 2014