[Glu4]-Oxytocin acetate

• CAT Number: I041394
• Molecular Formula: C45H69N11O15S2
• Molecular Weight: 1068.22
• Purity: ≥95%
• Synonyms: acetic acid;3-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanoic acid
• InChI: InChI=1S/C43H65N11O13S2.C2H4O2/c1-5-22(4)35-42(66)48-26(12-13-34(58)59)38(62)50-29(17-32(45)56)39(63)52-30(20-69-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-33(46)57;1-2(3)4/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59);1H3,(H,3,4)/t22-,25-,26-,27-,28-,29-,30-,31-,35-;/m0./s1
• InChIKey: CLGYCRRGUYKDRR-BXUJZNQYSA-N
• SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)O.CC(=O)O

[Glu4]-Oxytocin acetate is an appropriate derivative of oxytocin for conducting a comprehensive investigation by a variety of methods of the conformation of oxytocin-like molecules in aqueous solution[1].

Reference

[1]. Walter R, et al. H N.M.R. study of the conformation of [Glu4] oxytocin and its lanthanide complexes in aqueous solution. Int J Pept Protein Res. 1981;17(1):56-64.
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