Chem
J-GLOBAL ID：200907037555065613   Nikkaji number：J550.534H

Theasinensin A

テアシネンシン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： C44H34O22
Molecular formula furigana： C44-H34-O22
Molecular weight： 914.734
InChI： InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
InChI key： YUULFXAQUWEYNP-GXAWFILRSA-N
SMILES： Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Systematic name  (1)：
  • ビス(3,4,5-トリヒドロキシ安息香酸)[4,4′,5,5′,6,6′-ヘキサヒドロキシ[(aR)-1,1′-ビフェニル]-2,2′-ジイル]ビス[(2R,3R)-(3,4-ジヒドロ-5,7-ジヒドロキシ-2H-1-ベンゾピラン)-2,3-ジイル]
Other name (3)：
  • テアシネンシンA
  • Theasinensin A
  • Bis(3,4,5-trihydroxybenzoic acid)[4,4′,5,5′,6,6′-hexahydroxy[(aR)-1,1′-biphenyl]-2,2′-diyl]bis[(2R,3R)-(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran)-2,3-diyl] ester
CAS registry number： 89064-31-3
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