Chem
J-GLOBAL ID：200907063539002505   Nikkaji number：J1.887.191B

Assamicain A

アサミカインA
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/c45-20-13-21(46)35(42-19(20)12-33(41(66-42)16-6-26(51)38(59)27(52)7-16)65-44(63)18-10-30(55)40(61)31(56)11-18)34(15-4-24(49)37(58)25(50)5-15)32(3-14-1-22(47)36(57)23(48)2-14)64-43(62)17-8-28(53)39(60)29(54)9-17/h1-2,4-11,13,32-34,41,45-61H,3,12H2/t32-,33-,34-,41-/m1/s1
InChI key： MAEXMSHTCFDPMY-DMBRTXRFSA-N
SMILES： Oc1cc(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)cc(O)c1O
Systematic name  (3)：
  • (2R)-2α-(3,4,5-トリヒドロキシフェニル)-3α-(ガロイルオキシ)-8-[(1S,2R)-1,3-ビス(3,4,5-トリヒドロキシフェニル)-2-(ガロイルオキシ)プロピル]クロマン-5,7-ジオール
  • (1S,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]-1,3-ビス(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
  • (1S,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]-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate
Other name (3)：
  • (2R)-2α-(3,4,5-Trihydroxyphenyl)-3α-(galloyloxy)-8-[(1S,2R)-1,3-bis(3,4,5-trihydroxyphenyl)-2-(galloyloxy)propyl]chroman-5,7-diol
  • アサミカインA
  • Assamicain A
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