Chem
J-GLOBAL ID：200907004252542979   Nikkaji number：J692.318F

Microcystin LW

ミクロシスチンLW
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： C54H72N8O12
Molecular formula furigana： C54-H72-N8-O12
Molecular weight： 1025.214
InChI： InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32?,33-,34+,39?,41+,42-,43?,44-,46?/m0/s1
InChI key： CJIASZBWXIFQMU-NKMUMUAYSA-N
SMILES： CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)/C=C/C1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)C1C)C(=O)O)C(=O)O
Systematic name  (3)：
  • N-メチルシクロ[Dha-D-Ala-L-Leu-[(3S)-3-メチル-D-βAsp-]-L-Trp-2-メチル-3-[(1E,3E,5S,6S)-3,5-ジメチル-6-メトキシ-7-フェニルヘプタ-1,3-ジエン-1-イル]-βAla-D-γGlu-]
  • (5R,8S,11R,12S,15S,22R)-15-[(1H-インドール-3-イル)メチル]-18-[(1E,3E,5S,6S)-6-メトキシ-3,5-ジメチル-7-フェニルヘプタ-1,3-ジエン-1-イル]-1,5,12,19-テトラメチル-2-メチリデン-8-(2-メチルプロピル)-3,6,9,13,16,20,25-ヘプタオキソ-1,4,7,10,14,17,21-ヘプタアザシクロペンタコサン-11,22-ジカルボン酸
  • (5R,8S,11R,12S,15S,22R)-15-[(1H-indol-3-yl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Other name (3)：
  • ミクロシスチンLW
  • Microcystin LW
  • N-Methylcyclo[Dha-D-Ala-L-Leu-[(3S)-3-methyl-D-βAsp-]-L-Trp-2-methyl-3-[(1E,3E,5S,6S)-3,5-dimethyl-6-methoxy-7-phenylhepta-1,3-dien-1-yl]-βAla-D-γGlu-]
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