Chem
J-GLOBAL ID：201407008094287198   Nikkaji number：J3.306.087D

Trapain

トラパイン
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： C41H30O27
Molecular formula furigana： C41-H30-O27
Molecular weight： 954.664
InChI： InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22?,25?,30-,32+,33-,39+,41?/m1/s1
InChI key： QFJVFTCFAZSXCY-DKEIIVFBSA-N
SMILES： Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)C4(O)Oc5c(O)c(O)cc(c5C3C4(O)O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Systematic name  (3)：
  • 6-O,4-O-[2,9,10,11,11-ペンタヒドロキシ-3-オキソ-3,6-ジヒドロ-2,6-メタノ-2H-1-ベンゾオキソシン-5,7-ジイルビス(カルボニル)]-1-O,2-O,3-O-トリガロイル-β-D-グルコピラノース
  • (8R,10S,11R,12S,13R)-1,18,19,23,23-ペンタヒドロキシ-2,5,15-トリオキソ-11,12-ビス(3,4,5-トリヒドロキシベンゾイルオキシ)-6,9,14,24-テトラオキサペンタシクロ[18.3.1.04,22.08,13.016,21]テトラコサ-3,16(21),17,19-テトラエン-10-イル 3,4,5-トリヒドロキシベンゾアート
  • (8R,10S,11R,12S,13R)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate
Other name (3)：
  • 6-O,4-O-[2,9,10,11,11-Pentahydroxy-3-oxo-3,6-dihydro-2,6-methano-2H-1-benzoxocin-5,7-diylbis(carbonyl)]-1-O,2-O,3-O-trigalloyl-β-D-glucopyranose
  • Trapain
  • トラパイン
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