Chem
J-GLOBAL ID：200907040402473748   Nikkaji number：J458.363I

(D-Asp3)microcystin LR

[D-Asp3]ミクロシスチンLR
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： C48H72N10O12
Molecular formula furigana： C48-H72-N10-O12
Molecular weight： 981.162
InChI： InChI=1S/C48H72N10O12/c1-26(2)22-36-45(65)57-37(47(68)69)25-39(59)53-34(16-13-21-51-48(49)50)44(64)54-33(18-17-27(3)23-28(4)38(70-9)24-32-14-11-10-12-15-32)29(5)41(61)55-35(46(66)67)19-20-40(60)58(8)31(7)43(63)52-30(6)42(62)56-36/h10-12,14-15,17-18,23,26,28-30,33-38H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,64)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+/t28-,29-,30+,33?,34?,35+,36-,37?,38-/m0/s1
InChI key： VYEBKSHVYPDMQQ-GNUUCRQYSA-N
SMILES： CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)/C=C/C1NC(=O)C(CCCNC(=N)N)NC(=O)CC(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)[C@H]1C)C(=O)O)C(=O)O
Systematic name  (5)：
  • N-メチルシクロ[Dha-D-Ala-L-Leu-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-ジエン-1-イル]-βAla-]-D-γGlu-]
  • N-メチルシクロ[Dha-D-Ala-L-Leu-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-]
  • シクロ[D-Ala-L-Leu-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-1,3-ヘプタジエン-1-イル]-βAla-]-D-γGlu-N-メチル-Dha-]
  • (5R,8S,11R,15S,18S,19S,22R)-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]-1,5,19-トリメチル-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,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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 (8)：
  • [D-Asp3]ミクロシスチンLR
  • [D-Asp3]microcystin LR
  • N-Methylcyclo[Dha-D-Ala-L-Leu-D-Asp-L-Arg-[(2S,3S)-2-methyl-3-[(1E,3E,5S,6S)-3,5-dimethyl-6-methoxy-7-phenylhepta-1,3-dienyl]-βAla-]-D-γGlu-]
  • [D-Asp4]ミクロシスチンLR
  • [D-Asp4]microcystin LR
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