Chem
J-GLOBAL ID：200907015056270873   Nikkaji number：J253.008B

mesotocin

メソトシン
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： C43H66N12O12S2
Molecular formula furigana： C43-H66-N12-O12-S2
Molecular weight： 1007.190
InChI： InChI=1S/C43H66N12O12S2/c1-5-21(3)34(41(65)48-18-33(47)59)54-40(64)30-8-7-15-55(30)43(67)29-20-69-68-19-25(44)36(60)50-27(16-23-9-11-24(56)12-10-23)39(63)53-35(22(4)6-2)42(66)49-26(13-14-31(45)57)37(61)51-28(17-32(46)58)38(62)52-29/h9-12,21-22,25-30,34-35,56H,5-8,13-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,65)(H,49,66)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t21-,22-,25-,26-,27?,28?,29?,30-,34-,35-/m0/s1
InChI key： SILDPWPVKZETMP-NYCGYTPRSA-N
SMILES： CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CSSC[C@H](N)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
Systematic name  (3)：
  • L-Cys(1)-L-Tyr-L-Ile-L-Gln-L-Asn-L-Cys(1)-L-Pro-L-Ile-Gly-NH2
  • (2S,3S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-アミノ-13-[(2S)-ブタン-2-イル]-10-(2-カルバモイルエチル)-7-(カルバモイルメチル)-16-[(4-ヒドロキシフェニル)メチル]-6,9,12,15,18-ペンタオキソ-1,2-ジチア-5,8,11,14,17-ペンタアザシクロイコサン-4-カルボニル]ピロリジン-2-イル]ホルムアミド}-N-(カルバモイルメチル)-3-メチルペンタンアミド
  • (2S,3S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-3-methylpentanamide
Other name (4)：
  • メソトシン
  • 8-L-Isoleucineoxytocin
  • Mesotocin
  • 8-L-イソロイシンオキシトシン
CAS registry number： 362-39-0
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