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Substance Name: Agrimoniin
RN: 82203-01-8
InChIKey: BZAFROBDXRJYTQ-UHFFFAOYSA-N

Note

  • Tannin of Agrimonia pilosa.

Molecular Formula

  • C82-H54-O52

Molecular Weight

  • 1871.28
 
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Names and Synonyms

Name of Substance

  • Agrimoniin

Systematic Name

  • alpha-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-alpha-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomer

Registry Numbers

CAS Registry Number

  • 82203-01-8

System Generated Number

  • 0082203018

Structure Descriptors

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

InChIKey

BZAFROBDXRJYTQ-UHFFFAOYSA-N

Smiles

c1(C(O[C@@H]2[C@@H]3[C@@H]([C@@H]4OC(c5c(c6c(c(O)c(cc6C(OC[C@@H]4O2)=O)O)O)c(O)c(c(c5)O)O)=O)OC(c2cc(O)c(c(c2c2c(C(O3)=O)cc(c(O)c2O)O)O)O)=O)=O)c(c(O)c(c(c1)O)O)Oc1c(c(O)cc(C(O[C@@H]2[C@@H]3[C@@H](OC(c4cc(O)c(c(c4c4c(C(O3)=O)cc(c(O)c4O)O)O)O)=O)[C@@H]3[C@@H](O2)COC(c2c(c(O)c(c(c2)O)O)c2c(C(O3)=O)cc(c(O)c2O)O)=O)=O)c1)O