Chem
J-GLOBAL ID：200907008555264110   Nikkaji number：J1.954.475C

(1E,6E)-1,7-Bis[4-(β-D-glucopyranosyloxy)phenyl]-1,6-heptadiene-3,5-dione

(1E,6E)-1,7-ビス[4-(β-D-グルコピラノシルオキシ)フェニル]-1,6-ヘプタジエン-3,5-ジオン
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： C31H36O14
Molecular formula furigana： C31-H36-O14
Molecular weight： 632.615
InChI： InChI=1S/C31H36O14/c32-14-22-24(36)26(38)28(40)30(44-22)42-20-9-3-16(4-10-20)1-7-18(34)13-19(35)8-2-17-5-11-21(12-6-17)43-31-29(41)27(39)25(37)23(15-33)45-31/h1-12,22-33,36-41H,13-15H2/b7-1+,8-2+/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1
InChI key： PNMCZEYYPWGRTJ-VBFVBYFRSA-N
SMILES： OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • (1E,6E)-1,7-ビス[4-(β-D-グルコピラノシルオキシ)フェニル]-1,6-ヘプタジエン-3,5-ジオン
  • (1E,6E)-1,7-ビス(4-{[(2S,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}フェニル)ヘプタ-1,6-ジエン-3,5-ジオン
  • (1E,6E)-1,7-bis(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)hepta-1,6-diene-3,5-dione
Other name (1)：
  • (1E,6E)-1,7-Bis[4-(β-D-glucopyranosyloxy)phenyl]-1,6-heptadiene-3,5-dione
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