Chem
J-GLOBAL ID：200907065663741157   Nikkaji number：J452.891C

Ac-L-Cys(1)-L-Ser-L-Ser-L-Leu-L-Met-L-Asp-L-Lys-L-Glu-L-Cys(1)-NH2

Ac-L-Cys(1)-L-Ser-L-Ser-L-Leu-L-Met-L-Asp-L-Lys-L-Glu-L-Cys(1)-NH2
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： C40H67N11O16S3
Molecular formula furigana： C40-H67-N11-O16-S3
Molecular weight： 1054.220
InChI： InChI=1S/C40H67N11O16S3/c1-19(2)13-24-36(63)46-23(10-12-68-4)35(62)48-25(14-31(57)58)37(64)44-21(7-5-6-11-41)33(60)45-22(8-9-30(55)56)34(61)51-28(32(42)59)17-69-70-18-29(43-20(3)54)40(67)50-27(16-53)39(66)49-26(15-52)38(65)47-24/h19,21-29,52-53H,5-18,41H2,1-4H3,(H2,42,59)(H,43,54)(H,44,64)(H,45,60)(H,46,63)(H,47,65)(H,48,62)(H,49,66)(H,50,67)(H,51,61)(H,55,56)(H,57,58)/t21-,22?,23?,24?,25?,26-,27?,28-,29-/m0/s1
InChI key： MLZCKVZLKSLCPU-SBWZCLOASA-N
SMILES： CSCCC1NC(=O)C(CC(C)C)NC(=O)[C@H](CO)NC(=O)C(CO)NC(=O)[C@H](CSSC[C@H](NC(=O)C(CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(=O)O)NC1=O)C(=O)N)NC(=O)C
Systematic name  (3)：
  • Ac-L-Cys(1)-L-Ser-L-Ser-L-Leu-L-Met-L-Asp-L-Lys-L-Glu-L-Cys(1)-NH2
  • 3-[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-10-(4-アミノブチル)-4-カルバモイル-13-(カルボキシメチル)-28-アセトアミド-22,25-ビス(ヒドロキシメチル)-19-(2-メチルプロピル)-16-[2-(メチルスルファニル)エチル]-6,9,12,15,18,21,24,27-オクタオキソ-1,2-ジチア-5,8,11,14,17,20,23,26-オクタアザシクロノナコサン-7-イル]プロパン酸
  • 3-[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-10-(4-aminobutyl)-4-carbamoyl-13-(carboxymethyl)-28-acetamido-22,25-bis(hydroxymethyl)-19-(2-methylpropyl)-16-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-7-yl]propanoic acid
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