Chem
J-GLOBAL ID：200907089599355031   Nikkaji number：J442.147G

Agrimoniin

アグリモニイン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C82H54O52
Molecular formula furigana： C82-H54-O52
Molecular weight： 1871.282
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
InChI key： BZAFROBDXRJYTQ-JVEQELPQSA-N
SMILES： Oc1cc(C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c(Oc2cc(cc(O)c2O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c(O)c1O
Systematic name  (3)：
  • 2-[2,3-ジヒドロキシ-5-[[[2-O,3-O:4-O,6-O-ビス[[4,4′,5,5′,6,6′-ヘキサヒドロキシ-1,1′-ビフェニル-2,2′-ジイル]ジカルボニル]-α-D-グルコピラノシル]オキシ]カルボニル]フェノキシ]-3,4,5-トリヒドロキシベンゾイル2-O,3-O:4-O,6-O-ビス[[4,4′,5,5′,6,6′-ヘキサヒドロキシ-1,1′-ビフェニル-2,2′-ジイル]ジカルボニル]-α-D-グルコピラノシド
  • (1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-ドデカヒドロキシ-4,17,25,38-テトラオキソ-3,18,21,24,39-ペンタオキサヘプタシクロ[20.17.0.02,19.05,10.011,16.026,31.032,37]ノナトリアコンタ-5,7,9,11,13,15,26,28,30,32,34,36-ドデカエン-20-イル 2-[5-({[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-ドデカヒドロキシ-4,17,25,38-テトラオキソ-3,18,21,24,39-ペンタオキサヘプタシクロ[20.17.0.02,19.05,10.011,16.026,31.032,37]ノナトリアコンタ-5,7,9,11,13,15,26,28,30,32,34,36-ドデカエン-20-イル]オキシ}カルボニル)-2,3-ジヒドロキシフェノキシ]-3,4,5-トリヒドロキシベンゾアート
  • (1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 2-[5-({[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
Other name (3)：
  • アグリモニイン
  • Agrimoniin
  • 2-[2,3-Dihydroxy-5-[[[2-O,3-O:4-O,6-O-bis[[4,4′,5,5′,6,6′-hexahydroxy-1,1′-biphenyl-2,2′-diyl]dicarbonyl]-α-D-glucopyranosyl]oxy]carbonyl]phenoxy]-3,4,5-trihydroxybenzoyl 2-O,3-O:4-O,6-O-bis[[4,4′,5,5′,6,6′-hexahydroxy-1,1′-biphenyl-2,2′-diyl]dicarbonyl]-α-D-glucopyranoside
CAS registry number： 82203-01-8
KEGG COMPOUND： C10210
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