Chem
J-GLOBAL ID：200907062863734920   Nikkaji number：J362.269J

Rugosin D

ルゴシンD
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： C82H58O52
Molecular formula furigana： C82-H58-O52
Molecular weight： 1875.314
InChI： InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67?,68+,69-,70-,81?,82+/m1/s1
InChI key： LELFYNPFJFAEND-QHPKPJBCSA-N
SMILES： Oc1cc(cc(O)c1O)C(=O)OC1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c(O)c(O)c4)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2C(OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Systematic name  (3)：
  • ガロイル4-O,6-O-[[4′-[6-[[4-O,6-O-[(2,2′,3,3′,4,4′-ヘキサヒドロキシ[1,1′-ビフェニル]-6,6′-ジイル)ジカルボニル]-2-O,3-O-ジガロイル-β-D-グルコピラノシル]オキシカルボニル]-2,3,4-トリヒドロキシフェノキシ]-2,2′,3,3′,4-ペンタヒドロキシ[1,1′-ビフェニル]-6,6′-ジイル]ジカルボニル]-2-O,3-O-ジガロイル-β-D-グルコピラノシド
  • (10R,11S,12R,13S,15R)-3,4,5,21,22,23-ヘキサヒドロキシ-8,18-ジオキソ-11,12-ビス(3,4,5-トリヒドロキシベンゾイルオキシ)-9,14,17-トリオキサテトラシクロ[17.4.0.02,7.010,15]トリコサ-1(23),2,4,6,19,21-ヘキサエン-13-イル 3,4,5-トリヒドロキシ-2-{[(10R,11S,12R,13S,15R)-3,4,5,22,23-ペンタヒドロキシ-8,18-ジオキソ-11,12,13-トリス(3,4,5-トリヒドロキシベンゾイルオキシ)-9,14,17-トリオキサテトラシクロ[17.4.0.02,7.010,15]トリコサ-1(23),2,4,6,19,21-ヘキサエン-21-イル]オキシ}ベンゾアート
  • (10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 3,4,5-trihydroxy-2-{[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}benzoate
Other name (3)：
  • Rugosin D
  • ルゴシンD
  • Galloyl 4-O,6-O-[[4′-[6-[[4-O,6-O-[(2,2′,3,3′,4,4′-hexahydroxy[1,1′-biphenyl]-6,6′-diyl)dicarbonyl]-2-O,3-O-digalloyl-β-D-glucopyranosyl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-2,2′,3,3′,4-pentahydroxy[1,1′-biphenyl]-6,6′-diyl]dicarbonyl]-2-O,3-O-digalloyl-β-D-glucopyranoside
KEGG COMPOUND： C10240
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