Chem
J-GLOBAL ID：200907080558591017   Nikkaji number：J253.005H

Isotocin

イソトシン
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： C41H63N11O12S2
Molecular formula furigana： C41-H63-N11-O12-S2
Molecular weight： 966.140
InChI： InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25?,26?,27-,28?,29-,32-,33-/m0/s1
InChI key： XMINXPSYULINQV-VKLWLRSBSA-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](CO)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-Ser-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]-7-(カルバモイルメチル)-10-(ヒドロキシメチル)-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]-7-(carbamoylmethyl)-10-(hydroxymethyl)-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 (6)：
  • イソトシン
  • 4-L-serine-8-L-isoleucineoxytocin
  • Ichthyotocin
  • Isotocin
  • 4-L-セリン-8-L-イソロイシンオキシトシン
Show all
CAS registry number： 550-21-0
Application (3)：
antidiuretic action ,  neurohormone ,  pituitary hormone
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