Chem
J-GLOBAL ID：200907030327759120   Nikkaji number：J396.262H

Ellagitannin

エラギタンニン
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： C44H32O27
Molecular formula furigana： C44-H32-O27
Molecular weight： 992.713
InChI： InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43-,44-/m1/s1
InChI key： DVBQHEGQMJLCBQ-QOZQMMERSA-N
SMILES： CC(=O)C[C@@]1(O)C(=O)C=C2[C@H]3c4c(O[C@@]13O)c(O)c(O)cc4C(=O)O[C@@H]1[C@H]3COC(=O)c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc4C(=O)O[C@@H]1[C@@H](OC2=O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3
Systematic name  (3)：
  • 3-O,6-O-[(4,4′,5,5′,6,6′-ヘキサヒドロキシビフェニル-2,2′-ジイル)ビスカルボニル]-2-O,4-O-[[[(4R)-4α,4aβ,6,7-テトラヒドロキシ-3,4,4a,9bβ-テトラヒドロ-3-オキソ-4-(2-オキソプロピル)ジベンゾフラン]-1,9-ジイル]ビスカルボニル]-β-D-グルコピラノース1-(3,4,5-トリヒドロキシベンゾアート)
  • (8R,9S,27R,29S,30R,36R,37R,38R)-2,3,14,15,16,19,20,21,36,37-デカヒドロキシ-6,11,24,32,35-ペンタオキソ-36-(2-オキソプロピル)-7,10,25,28,31,40-ヘキサオキサオクタシクロ[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]テトラコンタ-1(39),2,4,12,14,16,18,20,22,33-デカエン-29-イル 3,4,5-トリヒドロキシベンゾアート
  • (8R,9S,27R,29S,30R,36R,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl 3,4,5-trihydroxybenzoate
Other name (3)：
  • エラギタンニン
  • Ellagitannin
  • 3-O,6-O-[(4,4′,5,5′,6,6′-Hexahydroxybiphenyl-2,2′-diyl)biscarbonyl]-2-O,4-O-[[[(4R)-4α,4aβ,6,7-tetrahydroxy-3,4,4a,9bβ-tetrahydro-3-oxo-4-(2-oxopropyl)dibenzofuran]-1,9-diyl]biscarbonyl]-β-D-glucopyranose 1-(3,4,5-trihydroxybenzoate)
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