Chem
J-GLOBAL ID：200907067371338605   Nikkaji number：J2.000.915B

Esculeoside B-1

エスクレオシドB-1
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： C56H93NO28
Molecular formula furigana： C56-H93-N-O28
Molecular weight： 1228.339
InChI： InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+/m0/s1
InChI key： VEGRZKJXOJWSKN-HVGOUCDZSA-N
SMILES： C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]2(O)C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CN[C@H]12
Systematic name  (3)：
  • (22R,23R,25S)-3β-[4-O-(2-O-β-D-グルコピラノシル-3-O-β-D-キシロピラノシル-β-D-グルコピラノシル)-β-D-ガラクトピラノシルオキシ]-27-(β-D-グルコピラノシルオキシ)-22,29-セコ-23,29-シクロ-5α-スピロソラン-23-オール
  • (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-ジヒドロキシ-6-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,22R,24S)-22-ヒドロキシ-10,14,16-トリメチル-20-({[(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}メチル)-23-オキサ-18-アザヘキサシクロ[12.11.0.02,11.05,10.015,24.017,22]ペンタコサン-7-イル]オキシ}-2-(ヒドロキシメチル)オキサン-3-イル]オキシ}-5-ヒドロキシ-6-(ヒドロキシメチル)-4-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}オキサン-3-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,22R,24S)-22-hydroxy-10,14,16-trimethyl-20-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3)：
  • (22R,23R,25S)-3β-[4-O-(2-O-β-D-Glucopyranosyl-3-O-β-D-xylopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranosyloxy]-27-(β-D-glucopyranosyloxy)-22,29-seco-23,29-cyclo-5α-spirosolane-23-ol
  • エスクレオシドB-1
  • Esculeoside B-1
Thsaurus map：
Thesaurus Map

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