Chem
J-GLOBAL ID：200907061778014857   Nikkaji number：J472.544A

Theogallinin

テオガリニン
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： C36H32O21
Molecular formula furigana： C36-H32-O21
Molecular weight： 800.631
InChI： InChI=1S/C36H32O21/c37-11-3-15(38)12-7-22(56-33(50)10-1-16(39)26(44)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-14(6-19(42)29(47)31(25)49)34(51)57-23-9-36(54,35(52)53)8-20(43)27(23)45/h1-6,20,22-23,27,32,37-49,54H,7-9H2,(H,52,53)/t20-,22-,23-,27-,32-,36+/m1/s1
InChI key： YTEPTVNKATZITA-AUQXLAPOSA-N
SMILES： O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(=O)O
Systematic name  (3)：
  • (1S)-1,4α,5α-トリヒドロキシ-3β-[[2′,3′,4,4′,5,6-ヘキサヒドロキシ-6′-[[(2R)-3α-(ガロイルオキシ)-5,7-ジヒドロキシ-3,4-ジヒドロ-2H-1-ベンゾピラン]-2α-イル]ビフェニル-2-イルカルボニル]オキシ]シクロヘキサン-1β-カルボン酸
  • (1S,3R,4R,5R)-3-{6'-[(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)-3,4-ジヒドロ-2H-1-ベンゾピラン-2-イル]-2',3',4,4',5,6-ヘキサヒドロキシ-[1,1'-ビフェニル]-2-カルボニルオキシ}-1,4,5-トリヒドロキシシクロヘキサン-1-カルボン酸
  • (1S,3R,4R,5R)-3-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-carbonyloxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Other name (3)：
  • テオガリニン
  • Theogallinin
  • (1S)-1,4α,5α-Trihydroxy-3β-[[2′,3′,4,4′,5,6-hexahydroxy-6′-[[(2R)-3α-(galloyloxy)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran]-2α-yl]biphenyl-2-ylcarbonyl]oxy]cyclohexane-1β-carboxylic acid
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