Chem
J-GLOBAL ID：200907077092409697   Nikkaji number：J2.360.534A

3-[[2,6′-Dicarboxy-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-3-yl]oxy]-4,5-dihydroxybenzoic acid 1-[2-O,3-O:4-O,6-O-bis[4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diylbis(carbonyl)]-β-D-glucopyranosyl] ester

3-[[2,6′-ジカルボキシ-2′,3′,4,4′,5,6-ヘキサヒドロキシ[1,1′-ビフェニル]-3-イル]オキシ]-4,5-ジヒドロキシ安息香酸1-[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′-ジイルビス(カルボニル)]-β-D-グルコピラノシル]
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： C55H36O36
Molecular formula furigana： C55-H36-O36
Molecular weight： 1272.857
InChI： InChI=1S/C55H36O36/c56-15-1-9(2-21(30(15)62)86-45-29(49(78)79)28(41(73)42(74)43(45)75)23-10(48(76)77)3-16(57)31(63)36(23)68)50(80)91-55-47-46(89-53(83)13-6-19(60)34(66)39(71)26(13)27-14(54(84)90-47)7-20(61)35(67)40(27)72)44-22(87-55)8-85-51(81)11-4-17(58)32(64)37(69)24(11)25-12(52(82)88-44)5-18(59)33(65)38(25)70/h1-7,22,44,46-47,55-75H,8H2,(H,76,77)(H,78,79)/t22-,44-,46+,47-,55+/m1/s1
InChI key： ZPUGDEBFULZLKU-KVQZWRPPSA-N
SMILES： OC(=O)c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)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)c1C(=O)O
Systematic name  (3)：
  • 3-[[2,6′-ジカルボキシ-2′,3′,4,4′,5,6-ヘキサヒドロキシ[1,1′-ビフェニル]-3-イル]オキシ]-4,5-ジヒドロキシ安息香酸1-[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′-ジイルビス(カルボニル)]-β-D-グルコピラノシル]
  • 3-[5-({[(1R,2S,19R,20S,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]-4,4',5,5',6,6'-ヘキサヒドロキシ-[1,1'-ビフェニル]-2,2'-ジカルボン酸
  • 3-[5-({[(1R,2S,19R,20S,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]-4,4',5,5',6,6'-hexahydroxy-[1,1'-biphenyl]-2,2'-dicarboxylic acid
Other name (1)：
  • 3-[[2,6′-Dicarboxy-2′,3′,4,4′,5,6-hexahydroxy[1,1′-biphenyl]-3-yl]oxy]-4,5-dihydroxybenzoic acid 1-[2-O,3-O:4-O,6-O-bis[4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-diylbis(carbonyl)]-β-D-glucopyranosyl] ester
CAS registry number： 82942-21-0
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