Chem
J-GLOBAL ID：200907042137548938   Nikkaji number：J768.853I

Merremoside f

メレモシドf
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： C55H94O25
Molecular formula furigana： C55-H94-O25
Molecular weight： 1155.332
InChI： InChI=1S/C55H94O25/c1-10-12-18-21-31-22-19-16-14-13-15-17-20-23-33(57)74-46-41(65)54(77-43-28(7)68-51(72-31)39(63)37(43)61)70-29(8)44(46)79-55-48(76-50(67)26(5)11-2)47(80-53-38(62)35(59)34(58)32(24-56)73-53)45(30(9)71-55)78-52-40(64)36(60)42(27(6)69-52)75-49(66)25(3)4/h25-32,34-48,51-56,58-65H,10-24H2,1-9H3/t26-,27-,28-,29-,30-,31-,32+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,51-,52-,53-,54-,55-/m0/s1
InChI key： YKHZNCUIFYAACN-SKMHAAOASA-N
SMILES： CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](C)O[C@@H](O1)[C@H](O)[C@@H]2O
Systematic name  (3)：
  • (21S)-3α,4α,8α-トリヒドロキシ-21-ペンチル-22β-[2-O-[(S)-2-メチルブチリル]-3-O-β-D-グルコピラノシル-4-O-(4-O-イソブチリル-α-L-ラムノピラノシル)-α-L-ラムノピラノシルオキシ]-23α,25α-ジメチル-2α,5α-(エポキシメタノ)-7α,9β-(エポキシエタノ)-1,6,10-トリオキサシクロヘニコサン-11-オン
  • (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-ジヒドロキシ-6-メチル-5-[(2-メチルプロパノイル)オキシ]オキサン-2-イル]オキシ}-6-メチル-2-{[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-トリヒドロキシ-5,23-ジメチル-9-オキソ-19-ペンチル-2,4,8,20,22-ペンタオキサトリシクロ[19.2.2.13,7]ヘキサコサン-6-イル]オキシ}-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}オキサン-3-イル (2S)-2-メチルブタノアート
  • (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate
Other name (3)：
  • メレモシドf
  • Merremoside f
  • (21S)-3α,4α,8α-Trihydroxy-21-pentyl-22β-[2-O-[(S)-2-methylbutyryl]-3-O-β-D-glucopyranosyl-4-O-(4-O-isobutyryl-α-L-rhamnopyranosyl)-α-L-rhamnopyranosyloxy]-23α,25α-dimethyl-2α,5α-(epoxymethano)-7α,9β-(epoxyethano)-1,6,10-trioxacyclohenicosan-11-one
CAS registry number： 121043-14-9
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