Chem
J-GLOBAL ID：200907005706171640   Nikkaji number：J9.970H

Aplysiatoxin

アプリシアトキシン
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： C32H47BrO10
Molecular formula furigana： C32-H47-BR-O10
Molecular weight： 671.622
InChI： InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1
InChI key： RHJPBGWFGOAEID-BEDNPZBZSA-N
SMILES： CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br
Systematic name  (3)：
  • アプリシアトキシン
  • (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-ブロモ-5-ヒドロキシフェニル)-5-メトキシペンタン-2-イル]-13-ヒドロキシ-9-[(1R)-1-ヒドロキシエチル]-4,14,16,16-テトラメチル-2,6,10,17-テトラオキサトリシクロ[11.3.1.11,5]オクタデカン-7,11-ジオン
  • (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Other name (1)：
  • Aplysiatoxin
CAS registry number： 52659-57-1
KEGG COMPOUND： C16769
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