Chem
J-GLOBAL ID：200907041678157021   Nikkaji number：J766.398F

Shephagenin B

シェファゲニン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： C34H26O23
Molecular formula furigana： C34-H26-O23
Molecular weight： 802.559
InChI： InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)54-7-18(41)27(55-32(51)9-3-14(37)22(43)15(38)4-9)28-29(30(48)49)57-34(53)11-6-17(40)24(45)26(47)20(11)19-10(33(52)56-28)5-16(39)23(44)25(19)46/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18?,27-,28+,29-/m1/s1
InChI key： GTUDIEGKNWRBKT-DABBDNICSA-N
SMILES： O[C@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2c2c(O)c(O)c(O)cc2C(=O)O[C@H]1C(=O)O
Systematic name  (3)：
  • 2-O,3-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]-4-O,6-O-ビス(3,4,5-トリヒドロキシベンゾイル)-D-グルコン酸
  • (10R,11S)-3,4,5,16,17,18-ヘキサヒドロキシ-11-[(1R,2R)-2-ヒドロキシ-1,3-ビス(3,4,5-トリヒドロキシベンゾイルオキシ)プロピル]-8,13-ジオキソ-9,12-ジオキサトリシクロ[12.4.0.02,7]オクタデカ-1(18),2,4,6,14,16-ヘキサエン-10-カルボン酸
  • (10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(1R,2R)-2-hydroxy-1,3-bis(3,4,5-trihydroxybenzoyloxy)propyl]-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Other name (3)：
  • シェファゲニンB
  • Shephagenin B
  • 2-O,3-O-[(4,4′,5,5′,6,6′-Hexahydroxybiphenyl-2,2′-diyl)biscarbonyl]-4-O,6-O-bis(3,4,5-trihydroxybenzoyl)-D-gluconic acid
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