Chem
J-GLOBAL ID：200907044345618977   Nikkaji number：J625.053J

Acutissimin B

アクチッシミン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： C56H38O31
Molecular formula furigana： C56-H38-O31
Molecular weight： 1206.889
InChI： InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,21,23,32,48-51,57-76H,4,9H2/t21-,23+,32+,48+,49+,50-,51-/m0/s1
InChI key： IGVSILAHFPDUTO-LPYSOHAUSA-N
SMILES： O[C@H]1Cc2c(O)c([C@H]3[C@@H]4OC(=O)c5c3c(O)c(O)c(O)c5c3c(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7c7c(O)c(O)c(O)cc7C(=O)O[C@H]6[C@@H]4OC(=O)c35)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Systematic name  (3)：
  • 33-デオキシ-33-[[(2R,3S)-2-(3,4-ジヒドロキシフェニル)-3,4-ジヒドロ-3,5,7-トリヒドロキシ-2H-1-ベンゾピラン]-6-イル]ベスカラギン
  • (1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-ジヒドロキシフェニル)-3,5,7-トリヒドロキシ-3,4-ジヒドロ-2H-1-ベンゾピラン-6-イル]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-ペンタデカヒドロキシ-3,18,21,41,43-ペンタオキサノナシクロ[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]ヘキサテトラコンタ-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-ペンタデカエン-4,17,22,40,44-ペンタオン
  • (1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone
Other name (3)：
  • アクチッシミンB
  • Acutissimin B
  • 33-Deoxy-33-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran]-6-yl]vescalagin
CAS registry number： 108906-65-6
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