Chem
J-GLOBAL ID：200907078275829500   Nikkaji number：J1.763.443G

Safghanoside E

サフガノシドE
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： C38H48O19
Molecular formula furigana： C38-H48-O19
Molecular weight： 808.783
InChI： InChI=1S/C38H48O19/c1-2-21-22(14-28(43)54-20-6-3-18(4-7-20)9-12-52-37-33(48)31(46)29(44)26(15-39)55-37)23(35(50)51-11-10-19-5-8-24(41)25(42)13-19)17-53-36(21)57-38-34(49)32(47)30(45)27(16-40)56-38/h2-8,13,17,22,26-27,29-34,36-42,44-49H,9-12,14-16H2,1H3/t22-,26+,27+,29+,30+,31-,32-,33+,34+,36-,37+,38-/m0/s1
InChI key： ANOWPAROOPYHTP-SWVUHQMMSA-N
SMILES： CC=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C([C@H]1CC(=O)Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCCc1ccc(O)c(O)c1
Systematic name  (3)：
  • (2S)-3-エチリデン-2β-(β-D-グルコピラノシルオキシ)-3,4-ジヒドロ-5-[2-(3,4-ジヒドロキシフェニル)エトキシカルボニル]-2H-ピラン-4α-酢酸4-[2-(β-D-グルコピラノシルオキシ)エチル]フェニル
  • 2-(3,4-ジヒドロキシフェニル)エチル (2S,4S)-3-エチリデン-4-{2-オキソ-2-[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}エチル)フェノキシ]エチル}-2-{[(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}-3,4-ジヒドロ-2H-ピラン-5-カルボキシラート
  • 2-(3,4-dihydroxyphenyl)ethyl (2S,4S)-3-ethylidene-4-{2-oxo-2-[4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)phenoxy]ethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Other name (3)：
  • (2S)-3-Ethylidene-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-5-[2-(3,4-dihydroxyphenyl)ethoxycarbonyl]-2H-pyran-4α-acetic acid 4-[2-(β-D-glucopyranosyloxy)ethyl]phenyl ester
  • サフガノシドE
  • Safghanoside E
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