Chem
J-GLOBAL ID：201407053283519852   Nikkaji number：J3.320.866I

Canangalignan I

カナンガリグナンI
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： C50H62O23
Molecular formula furigana： C50-H62-O23
Molecular weight： 1031.022
InChI： InChI=1S/C50H62O23/c51-20-35-39(60)41(62)43(64)47(72-35)68-13-11-49(24-53)9-7-28(18-37(49)58)22-70-45(66)31(15-26-1-4-30(55)5-2-26)32(16-27-3-6-33(56)34(57)17-27)46(67)71-23-29-8-10-50(25-54,38(59)19-29)12-14-69-48-44(65)42(63)40(61)36(21-52)73-48/h1-6,11-17,24-25,28-29,35-44,47-48,51-52,55-65H,7-10,18-23H2/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1
InChI key： SIQDQQORHFTLPF-OAFKWTGMSA-N
SMILES： OC[C@H]1O[C@@H](OC=C[C@]2(CC[C@H](COC(=O)C(=Cc3ccc(O)cc3)C(=Cc3ccc(O)c(O)c3)C(=O)OC[C@H]3CC[C@](C=O)(C=CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C3)C[C@@H]2O)C=O)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • 2-(3,4-ジヒドロキシベンジリデン)-3-(4-ヒドロキシベンジリデン)ブタン二酸ビス[[(1S,3S,4S)-4-[2-(β-D-グルコピラノシルオキシ)エテニル]-4-ホルミル-3-ヒドロキシシクロヘキシル]メチル]
  • 1,4-ビス{[(1S,3S,4S)-4-ホルミル-3-ヒドロキシ-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}エテニル)シクロヘキシル]メチル} 2-[(3,4-ジヒドロキシフェニル)メチリデン]-3-[(4-ヒドロキシフェニル)メチリデン]ブタンジオアート
  • 1,4-bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate
Other name (3)：
  • 2-(3,4-Dihydroxybenzylidene)-3-(4-hydroxybenzylidene)butanedioic acid bis[[(1S,3S,4S)-4-[2-(β-D-glucopyranosyloxy)ethenyl]-4-formyl-3-hydroxycyclohexyl]methyl] ester
  • カナンガリグナンI
  • Canangalignan I
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