Ketcher 05052010072D 1 1.00000 0.00000 0 51 53 0 1 0 999 V2000 9.4888 -7.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4024 -7.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2977 -6.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3197 -6.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 -6.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2683 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -8.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2809 -8.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3298 -8.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1219 -9.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0239 -9.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1707 -10.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 -11.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 -11.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -10.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -9.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 -11.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5867 -8.3029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1344 -7.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7323 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7325 -5.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5985 -6.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5985 -7.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4644 -7.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 -4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5985 -4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 -7.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0004 -7.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0004 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1344 -9.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7325 -7.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 -6.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8664 -9.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3304 -7.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4644 -8.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2440 -7.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4350 -6.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9131 -6.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4134 -6.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2440 -8.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3779 -9.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1099 -9.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1099 -10.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9758 -10.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9758 -11.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8418 -12.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8419 -10.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2438 -10.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3778 -10.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2438 -11.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 5 1 0 0 0 6 7 2 0 0 0 2 6 1 1 0 0 9 8 1 0 0 0 9 10 1 0 0 0 11 8 2 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 12 17 1 0 0 0 15 18 1 0 0 0 10 12 1 0 0 0 9 19 1 6 0 0 1 8 1 0 0 0 6 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 23 1 0 0 0 24 25 1 0 0 0 27 21 2 0 0 0 26 21 1 0 0 0 29 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 33 28 2 0 0 0 32 28 1 0 0 0 30 34 1 0 0 0 29 20 1 6 0 0 24 32 1 1 0 0 25 35 1 0 0 0 25 36 2 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 40 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 45 48 1 1 0 0 49 50 1 0 0 0 49 51 2 0 0 0 44 49 1 0 0 0 44 43 1 1 0 0 37 41 1 1 0 0 M END > CHEBI:149641 > neocasomorphin > A six amino acid oligopeptide fragment of the human milk protein, β-casein. > 3 > YPVEPI; Y-P-V-E-P-I; Tyr-Pro-Val-Glu-Pro-Ile; neocasomorphin-6; neocasomorphin (human); neocasomorphin (1-6); L-Tyr-L-Pro-L-Val-L-Glu-L-Pro-L-Ile; human neocasomorphin > L-tyrosyl-L-prolyl-L-valyl-L-alpha-glutamyl-L-prolyl-L-isoleucine > C35H52N6O10 > 716.833 > 716.37449 > 0 > N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O > InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/t20-,23-,24-,25-,26-,28-,29-/m0/s1 > OFSHRWCWYJBWJP-NMVUUJPQSA-N > 444667-24-7 > 10503774; 11815627; 15464852; 25335546; 26616950 $$$$