Chem
J-GLOBAL ID：200907070840084785   Nikkaji number：J455.688G

Nodularin

ノズラリン
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： C41H60N8O10
Molecular formula furigana： C41-H60-N8-O10
Molecular weight： 824.977
InChI： InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28?,29?,30+,32-,34?/m0/s1
InChI key： IXBQSRWSVIBXNC-MEHUDESWSA-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(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C(=O)O
Systematic name  (3)：
  • (Z)-N,3-ジメチルシクロ[Dha-[(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-]
  • (2Z,5R,6S,9S,12S,13S,16R)-9-(3-カルバムイミドアミドプロピル)-2-エチリデン-12-[(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]-1,6,13-トリメチル-3,7,10,14,19-ペンタオキソ-1,4,8,11,15-ペンタアザシクロノナデカン-5,16-ジカルボン酸
  • (2Z,5R,6S,9S,12S,13S,16R)-9-(3-carbamimidamidopropyl)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
Other name (5)：
  • ノズラリン
  • Nodularin
  • (Z)-N,3-Dimethylcyclo[Dha-[(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-]
  • Nodularin R
  • ノズラリンR
CAS registry number： 118399-22-7
KEGG COMPOUND： C15713
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