Chem
J-GLOBAL ID：200907009620129361   Nikkaji number：J932.234E

Premnethanoside B

プレムネタノシド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： C41H54O22
Molecular formula furigana： C41-H54-O22
Molecular weight： 898.861
InChI： InChI=1S/C41H54O22/c1-18-34(62-40-32(51)31(50)30(49)27(16-42)59-40)37(57-19(2)44)38(58-20(3)45)41(56-18)63-36-33(52)39(55-13-12-22-7-10-25(53-4)24(47)14-22)60-28(17-43)35(36)61-29(48)11-8-21-6-9-23(46)26(15-21)54-5/h6-11,14-15,18,27-28,30-43,46-47,49-52H,12-13,16-17H2,1-5H3/b11-8-/t18-,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-/m0/s1
InChI key： LLFDQCBULHRKSQ-JTHIMCBESA-N
SMILES： COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C\c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](OC(=O)C)[C@H]3OC(=O)C)[C@H]2O)cc1O
Systematic name  (3)：
  • 2-(3-ヒドロキシ-4-メトキシフェニル)エチル3-O-(2-O,3-O-ジアセチル-4-O-β-D-グルコピラノシル-α-L-ラムノピラノシル)-4-O-(3-メトキシ-4-ヒドロキシ-cis-シンナモイル)-β-D-グルコピラノシド
  • (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-ビス(アセチルオキシ)-6-メチル-5-{[(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}オキサン-2-イル]オキシ}-5-ヒドロキシ-6-[2-(3-ヒドロキシ-4-メトキシフェニル)エトキシ]-2-(ヒドロキシメチル)オキサン-3-イル (2Z)-3-(4-ヒドロキシ-3-メトキシフェニル)プロパ-2-エノアート
  • (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Other name (3)：
  • プレムネタノシドB
  • Premnethanoside B
  • 2-(3-Hydroxy-4-methoxyphenyl)ethyl 3-O-(2-O,3-O-diacetyl-4-O-β-D-glucopyranosyl-α-L-rhamnopyranosyl)-4-O-(3-methoxy-4-hydroxy-cis-cinnamoyl)-β-D-glucopyranoside
Thsaurus map：
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