Chem
J-GLOBAL ID：200907043959872474   Nikkaji number：J2.519.329F

Aeruginopeptin 917S-C

アエルギノペプチン917S-C
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： C51H78N8O12
Molecular formula furigana： C51-H78-N8-O12
Molecular weight： 995.229
InChI： InChI=1S/C51H78N8O12/c1-9-30(6)44-51(70)71-31(7)45(57-46(65)38(18-20-42(52)63)56-47(66)41(62)25-33-12-16-37(61)17-13-33)48(67)55-34(22-28(2)3)26-53-39-19-21-43(64)59(49(39)68)40(23-29(4)5)50(69)58(8)35(27-54-44)24-32-10-14-36(60)15-11-32/h10-17,28-31,34-35,38-41,43-45,53-54,60-62,64H,9,18-27H2,1-8H3,(H2,52,63)(H,55,67)(H,56,66)(H,57,65)/t30-,31+,34?,35-,38-,39-,40?,41+,43+,44-,45?/m0/s1
InChI key： UMKOFWGVDLARCC-WNVVPQFRSA-N
SMILES： CC[C@H](C)[C@@H]1NC[C@H](Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2[C@H](O)CC[C@H](NCC(CC(C)C)NC(=O)C(NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O
Systematic name  (3)：
  • (2R,3S,6S,9S,12R,14S,17S,20S)-12-ヒドロキシ-2,16-ジメチル-3-[[(2S)-2-[[(2R)-2-ヒドロキシ-3-(4-ヒドロキシフェニル)-1-オキソプロピル]アミノ]-5-アミノ-1,5-ジオキソペンチル]アミノ]-6-(2-メチルプロピル)-17-(4-ヒドロキシベンジル)-14-(2-メチルプロピル)-20-[(S)-1-メチルプロピル]-9,13-(オキソメチレン)-1-オキサ-5,8,13,16,19-ペンタアザシクロヘニコサン-4,15,21-トリオン
  • (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-ブタン-2-イル]-21-ヒドロキシ-5-[(4-ヒドロキシフェニル)メチル]-4,11-ジメチル-2,15-ビス(2-メチルプロピル)-3,9,13,22-テトラオキソ-10-オキサ-1,4,7,14,17-ペンタアザビシクロ[16.3.1]ドコサン-12-イル]-2-[(2R)-2-ヒドロキシ-3-(4-ヒドロキシフェニル)プロパンアミド]ペンタンジアミド
  • (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,13,22-tetraoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide
Other name (3)：
  • (2R,3S,6S,9S,12R,14S,17S,20S)-12-Hydroxy-2,16-dimethyl-3-[[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-6-(2-methylpropyl)-17-(4-hydroxybenzyl)-14-(2-methylpropyl)-20-[(S)-1-methylpropyl]-9,13-(oxomethylene)-1-oxa-5,8,13,16,19-pentaazacyclohenicosane-4,15,21-trione
  • Aeruginopeptin 917S-C
  • アエルギノペプチン917S-C
KEGG COMPOUND： C15750
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