Chem
J-GLOBAL ID：200907033877726598   Nikkaji number：J574.136J

[Dha7]microcystin FR

[Dha7]ミクロシスチンFR
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： C51H70N10O12
Molecular formula furigana： C51-H70-N10-O12
Molecular weight： 1015.179
InChI： InChI=1S/C51H70N10O12/c1-28(25-29(2)40(73-7)27-35-17-12-9-13-18-35)20-21-36-30(3)43(63)59-38(49(69)70)22-23-41(62)55-32(5)45(65)56-33(6)46(66)60-39(26-34-15-10-8-11-16-34)48(68)61-42(50(71)72)31(4)44(64)58-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,29-31,33,36-40,42H,5,14,19,22-24,26-27H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,63)(H,60,66)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,28-25+/t29-,30-,31-,33+,36?,37?,38+,39-,40-,42?/m0/s1
InChI key： CKQUGBQJZGUNMT-URNYJQIBSA-N
SMILES： CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)/C=C/C1NC(=O)C(CCCNC(=N)N)NC(=O)[C@@H](C)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O
Systematic name  (3)：
  • シクロ[Dha-D-Ala-L-Phe-[(3S)-3-メチル-D-βAsp-]-L-Arg-[(2S,3S)-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-ジエニル]-βAla-]-D-γGlu-]
  • (5R,8S,11R,12S,15S,18S,19S,22R)-8-ベンジル-15-(3-カルバムイミドアミドプロピル)-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]-5,12,19-トリメチル-2-メチリデン-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,18S,19S,22R)-8-benzyl-15-(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Other name (3)：
  • [Dha7]ミクロシスチンFR
  • [Dha7]microcystin FR
  • Cyclo[Dha-D-Ala-L-Phe-[(3S)-3-methyl-D-βAsp-]-L-Arg-[(2S,3S)-2-methyl-3-[(1E,3E,5S,6S)-3,5-dimethyl-6-methoxy-7-phenylhepta-1,3-dienyl]-βAla-]-D-γGlu-]
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