Chem
J-GLOBAL ID：200907036195954210   Nikkaji number：J1.097.231K

Anabaenopeptin H

アナバエノペプチンH
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： C46H70N10O9
Molecular formula furigana： C46-H70-N10-O9
Molecular weight： 907.127
InChI： InChI=1S/C46H70N10O9/c1-6-27(3)37-42(62)50-25-9-8-12-34(52-44(64)39(59)33(47)11-10-26-51-46(48)49)40(60)54-38(28(4)7-2)43(63)53-35(23-17-29-13-19-31(57)20-14-29)45(65)56(5)36(41(61)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26,47H2,1-5H3,(H,50,62)(H,52,64)(H,53,63)(H,54,60)(H,55,61)(H4,48,49,51)/t27-,28-,33-,34+,35-,36?,37-,38-/m0/s1
InChI key： PMDPSOKZWGNIJJ-NJXASFNCSA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)C(CCc2ccc(O)cc2)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC1=O)NC(=O)C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC
Systematic name  (3)：
  • シクロ[L-Ile-3-(4-ヒドロキシベンジル)-L-Ala-N-メチル-3-(4-ヒドロキシベンジル)-L-Ala-L-Ile-N2-(L-Arg-カルボニル)-D-Lys*-]
  • (3S)-3-アミノ-N-[(3S,6S,9S,12S,15R)-3,12-ビス[(2S)-ブタン-2-イル]-6,9-ビス[2-(4-ヒドロキシフェニル)エチル]-7-メチル-2,5,8,11,14-ペンタオキソ-1,4,7,10,13-ペンタアザシクロノナデカン-15-イル]-6-カルバムイミドアミド-2-オキソヘキサンアミド
  • (3S)-3-amino-N-[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]-6-carbamimidamido-2-oxohexanamide
Other name (3)：
  • Cyclo[L-Ile-3-(4-hydroxybenzyl)-L-Ala-N-methyl-3-(4-hydroxybenzyl)-L-Ala-L-Ile-N2-(L-Arg-carbonyl)-D-Lys*-]
  • アナバエノペプチンH
  • Anabaenopeptin H
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