Chem
J-GLOBAL ID：200907011342957988   Nikkaji number：J1.119.057J

AK-Toxin I

AK-トキシンI
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： C23H27NO6
Molecular formula furigana： C23-H27-N-O6
Molecular weight： 413.470
InChI： InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+/t16?,19-,21+,23+/m1/s1
InChI key： HGSOUJPIFSDBKJ-JGDVGNJYSA-N
SMILES： CC([C@H](NC(=O)C)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1)c1ccccc1
Systematic name  (3)：
  • N-アセチル-β-メチル-L-フェニルアラニン(1R,2E,4Z,6E)-7-カルボキシ-1-[(S)-2-メチルオキシラニル]-2,4,6-ヘプタトリエニル
  • (2E,4Z,6E,8R)-8-{[(2S)-2-アセトアミド-3-フェニルブタノイル]オキシ}-8-[(2S)-2-メチルオキシラン-2-イル]オクタ-2,4,6-トリエン酸
  • (2E,4Z,6E,8R)-8-{[(2S)-2-acetamido-3-phenylbutanoyl]oxy}-8-[(2S)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid
Other name (4)：
  • N-Acetyl-β-methyl-L-phenylalanine (1R,2E,4Z,6E)-7-carboxy-1-[(S)-2-methyloxiranyl]-2,4,6-heptatrienyl ester
  • AK-トキシンI
  • AK-Toxin I
  • AK-toxin I
CAS registry number： 85146-09-4
KEGG COMPOUND： C16787
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