Chem
J-GLOBAL ID：200907049167953858   Nikkaji number：J550.535F

Assamicain B

アサミカインB
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： C44H36O22
Molecular formula furigana： C44-H36-O22
Molecular weight： 916.750
InChI： InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m1/s1
InChI key： SKYSKYXPHIEIOH-HGFNXMTOSA-N
SMILES： Oc1cc(O)c(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](c2cc(O)c(O)c(O)c2)c2c(O)cc(O)c3C[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc23)c2cc(O)c(O)c(O)c2)c(O)c1
Systematic name  (3)：
  • 3,4,5-トリヒドロキシ安息香酸(1R,2R)-2-[[(2R,3R)-3,4-ジヒドロ-5,7-ジヒドロキシ-3-(ガロイルオキシ)-2-(3,4,5-トリヒドロキシフェニル)-2H-1-ベンゾピラン]-8-イル]-2-(3,4,5-トリヒドロキシフェニル)-1-[(2,4,6-トリヒドロキシフェニル)メチル]エチル
  • (1R,2R)-1-[(2R,3R)-5,7-ジヒドロキシ-3-(3,4,5-トリヒドロキシベンゾイルオキシ)-2-(3,4,5-トリヒドロキシフェニル)-3,4-ジヒドロ-2H-1-ベンゾピラン-8-イル]-3-(2,4,6-トリヒドロキシフェニル)-1-(3,4,5-トリヒドロキシフェニル)プロパン-2-イル 3,4,5-トリヒドロキシベンゾアート
  • (1R,2R)-1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate
Other name (3)：
  • アサミカインB
  • Assamicain B
  • 3,4,5-Trihydroxybenzoic acid (1R,2R)-2-[[(2R,3R)-3,4-dihydro-5,7-dihydroxy-3-(galloyloxy)-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran]-8-yl]-2-(3,4,5-trihydroxyphenyl)-1-[(2,4,6-trihydroxyphenyl)methyl]ethyl ester
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