Chem
J-GLOBAL ID：200907011558838045   Nikkaji number：J34.328E

Thapsigargin

タプシガルギン
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： C34H50O12
Molecular formula furigana： C34-H50-O12
Molecular weight： 650.762
InChI： InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
InChI key： IXFPJGBNCFXKPI-FSIHEZPISA-N
SMILES： CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C
Systematic name  (3)：
  • オクタン酸[(3S)-6α-アセトキシ-2,3,3a,4,5,6,6aα,7,8,9bβ-デカヒドロ-3β,3aα-ジヒドロキシ-3,6,9-トリメチル-8β-[[(Z)-2-メチル-1-オキソ-2-ブテニル]オキシ]-2-オキソ-4β-(1-オキソブトキシ)アズレノ[4,5-b]フラン]-7α-イル
  • (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(アセチルオキシ)-4-(ブタノイルオキシ)-3,3a-ジヒドロキシ-3,6,9-トリメチル-8-{[(2Z)-2-メチルブタ-2-エノイル]オキシ}-2-オキソ-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-アズレノ[4,5-b]フラン-7-イル オクタノアート
  • (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate
Other name (3)：
  • タプシガルギン
  • Thapsigargin
  • Octanoic acid [(3S)-6α-acetoxy-2,3,3a,4,5,6,6aα,7,8,9bβ-decahydro-3β,3aα-dihydroxy-3,6,9-trimethyl-8β-[[(Z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4β-(1-oxobutoxy)azuleno[4,5-b]furan]-7α-yl ester
CAS registry number： 67526-95-8
KEGG COMPOUND： C09561
Application (2)：
enzyme inhibitor ,  phytotoxin
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