Chem
J-GLOBAL ID：200907012159026327   Nikkaji number：J2.768.915I

Terpenoid EA-I

エクセカリアトキシン
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： C30H40O8
Molecular formula furigana： C30-H40-O8
Molecular weight： 528.642
InChI： InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChI key： CZCPFHFUOUQBDL-JDVVNZBPSA-N
SMILES： CCCCCC=CC=C[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C
Systematic name  (3)：
  • (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-デカヒドロ-5,5a-ジヒドロキシ-4a-(ヒドロキシメチル)-7,9-ジメチル-10a-イソプロペニル-2-(1,3-ノナジエニル)-6H-2,8b-エポキシオキシレノ[6,7]アズレノ[5,4-e]-1,3-ベンゾジオキソール-6-オン
  • (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-ジヒドロキシ-8-(ヒドロキシメチル)-4,18-ジメチル-14-(ノナ-1,3-ジエン-1-イル)-16-(プロパ-1-エン-2-イル)-9,13,15,19-テトラオキサヘキサシクロ[12.4.1.01,11.02,6.08,10.012,16]ノナデカ-3-エン-5-オン
  • (1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-(nona-1,3-dien-1-yl)-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Other name (7)：
  • (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-isopropenyl-2-(1,3-nonadienyl)-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxole-6-one
  • Terpenoid EA-I
  • Excoecariatoxin
  • Simplexin,22,23,24,25-tetradehydro-
  • エクセカリアトキシン
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CAS registry number： 92219-48-2
KEGG COMPOUND： C09198
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