Chem
J-GLOBAL ID:200907000876612070   Nikkaji number:J852.577C

Theaflavate A

テアフラバート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: C43H32O19
Molecular formula furigana: C43-H32-O19
Molecular weight: 852.710
InChI: InChI=1S/C43H32O19/c44-18-8-25(47)22-13-34(40(59-32(22)10-18)15-1-2-24(46)27(49)4-15)61-42(57)16-3-20-21(12-31(53)39(56)36(20)38(55)30(52)5-16)41-35(14-23-26(48)9-19(45)11-33(23)60-41)62-43(58)17-6-28(50)37(54)29(51)7-17/h1-12,34-35,40-41,44-51,53-54,56H,13-14H2,(H,52,55)/t34-,35-,40-,41-/m1/s1
InChI key: CTVQUVJPFDHBIP-NBNGAXDASA-N
SMILES: Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(=O)c4c(O)c(O)cc([C@H]5Oc6cc(O)cc(O)c6C[C@H]5OC(=O)c5cc(O)c(O)c(O)c5)c4c3)[C@H](Oc2c1)c1ccc(O)c(O)c1
Systematic name  (3):
  • 1-[(2R)-3α-(ガロイルオキシ)-5,7-ジヒドロキシクロマン-2α-イル]-3,4,6-トリヒドロキシ-5-オキソ-5H-ベンゾシクロヘプテン-8-カルボン酸[(2R)-2α-(3,4-ジヒドロキシフェニル)-5,7-ジヒドロキシクロマン]-3α-イル
  • (2R,3R)-2-(3,4-ジヒドロキシフェニル)-5,7-ジヒドロキシ-3,4-ジヒドロ-2H-1-ベンゾピラン-3-イル 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)-3,4-ジヒドロ-2H-1-ベンゾピラン-2-イル]-3,4,6-トリヒドロキシ-5-オキソ-5H-ベンゾ[7]アンヌレン-8-カルボキシラート
  • (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate
Other name (3):
  • テアフラバートA
  • Theaflavate A
  • 1-[(2R)-3α-(Galloyloxy)-5,7-dihydroxychroman-2α-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-8-carboxylic acid [(2R)-2α-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman]-3α-yl ester
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