Chem
J-GLOBAL ID：200907023551973328   Nikkaji number：J1.550.050F

Quassimarin

クアッシマリン
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： C27H36O11
Molecular formula furigana： C27-H36-O11
Molecular weight： 536.574
InChI： InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26-,27+/m0/s1
InChI key： FXMIXHYJCNZLFE-ACBKHETBSA-N
SMILES： CC[C@@](C)(OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@@]42[C@@H](C[C@H]2C(=CC(=O)[C@@H](O)[C@]2(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O
Systematic name  (3)：
  • 1β,11β,12α-トリヒドロキシ-15β-[[(R)-2-アセトキシ-2-メチルブチリル]オキシ]-13,20-エポキシピクラサ-3-エン-2,16-ジオン
  • (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-トリヒドロキシ-9,13,17-トリメチル-4,11-ジオキソ-5,18-ジオキサペンタシクロ[12.5.0.01,6.02,17.08,13]ノナデカ-9-エン-3-イル (2R)-2-(アセチルオキシ)-2-メチルブタノアート
  • (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl (2R)-2-(acetyloxy)-2-methylbutanoate
Other name (3)：
  • 1β,11β,12α-Trihydroxy-15β-[[(R)-2-acetoxy-2-methylbutyryl]oxy]-13,20-epoxypicrasa-3-ene-2,16-dione
  • クアッシマリン
  • Quassimarin
CAS registry number： 59938-97-5
KEGG COMPOUND： C08777
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