Chem
J-GLOBAL ID：200907025080098530   Nikkaji number：J1.965.518K

Excoecarin S

エクスコエカリンS
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： C20H32O6
Molecular formula furigana： C20-H32-O6
Molecular weight： 368.470
InChI： InChI=1S/C20H32O6/c1-7-19(5)14(21)10-13-18(4,11-15(22)23)12(17(2,3)16(24)25)8-9-20(13,6)26-19/h7,12-14,21H,1,8-11H2,2-6H3,(H,22,23)(H,24,25)/t12-,13+,14?,18+,19+,20+/m1/s1
InChI key： XIFSGBXERHTHHK-JJHXSXLOSA-N
SMILES： CC(C)([C@H]1CC[C@]2(C)O[C@@](C)(C=C)C(O)C[C@H]2[C@@]1(C)CC(=O)O)C(=O)O
Systematic name  (3)：
  • (5S,8S,9S,10S,13S)-12-ヒドロキシ-8,13-エポキシ-2,3-セコラブダ-14-エン-2,3-二酸
  • 2-[(2S,4aS,5S,6S,8aS)-5-(カルボキシメチル)-2-エテニル-3-ヒドロキシ-2,5,8a-トリメチル-オクタヒドロ-2H-1-ベンゾピラン-6-イル]-2-メチルプロパン酸
  • 2-[(2S,4aS,5S,6S,8aS)-5-(carboxymethyl)-2-ethenyl-3-hydroxy-2,5,8a-trimethyl-octahydro-2H-1-benzopyran-6-yl]-2-methylpropanoic acid
Other name (3)：
  • (5S,8S,9S,10S,13S)-12-Hydroxy-8,13-epoxy-2,3-secolabda-14-ene-2,3-dioic acid
  • Excoecarin S
  • エクスコエカリンS
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