Ketcher 05042010292D 1 1.00000 0.00000 0 62 65 0 1 0 999 V2000 17.4121 -10.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4123 -9.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2782 -8.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2782 -7.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1442 -7.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5462 -10.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2782 -10.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5462 -7.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6802 -7.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6801 -6.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8141 -5.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4123 -7.4106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5462 -8.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5462 -5.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9480 -7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0820 -7.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0821 -8.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8141 -7.9108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9480 -6.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9481 -9.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8141 -8.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6801 -9.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6800 -10.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8142 -10.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9480 -10.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 -7.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4841 -7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3794 -6.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4014 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9014 -7.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3500 -7.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 -7.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3499 -8.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3626 -8.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -9.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 -10.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1056 -9.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 -10.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -11.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -11.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 -11.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -10.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5093 -9.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -11.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 -8.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0102 -7.9106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1442 -6.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9238 -7.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1148 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5929 -8.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0932 -9.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9238 -6.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0577 -6.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7897 -6.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7897 -5.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6557 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6557 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5217 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5218 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9236 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0576 -5.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9236 -3.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 4 3 1 0 0 0 4 5 1 0 0 0 7 1 2 0 0 0 6 1 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 8 2 0 0 0 12 8 1 0 0 0 10 14 1 0 0 0 16 15 1 0 0 0 16 17 1 0 0 0 19 15 2 0 0 0 18 15 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 20 25 1 0 0 0 17 20 1 0 0 0 27 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 26 30 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 27 31 1 1 0 0 35 34 1 0 0 0 35 36 1 0 0 0 37 34 2 0 0 0 38 39 2 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 38 43 1 0 0 0 41 44 1 0 0 0 36 38 1 0 0 0 35 45 1 6 0 0 26 34 1 0 0 0 16 32 1 6 0 0 9 18 1 1 0 0 4 12 1 6 0 0 5 46 1 0 0 0 5 47 2 0 0 0 46 48 1 0 0 0 46 49 1 0 0 0 48 50 1 0 0 0 49 51 1 0 0 0 50 51 1 0 0 0 52 53 2 0 0 0 52 54 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 56 59 1 6 0 0 60 61 1 0 0 0 60 62 2 0 0 0 55 60 1 0 0 0 55 54 1 6 0 0 48 52 1 6 0 0 M CHG 3 6 -1 45 1 61 -1 M END > CHEBI:147390 > beta-casomorphin-7 (human)(1-) > A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human β-casomorphin-7. It is the major species at pH 7.3. > 3 > Tyr-Pro-Phe-Val-Glu-Pro-Ile(1-); L-tyrosyl-L-prolyl-L-phenylalanyl-L-valyl-L-alpha-glutamyl-L-prolyl-L-isoleucine(1-); beta-casomorphin-7 > 1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]-L-prolyl-L-phenylalanyl-L-valyl-5-oxidanidyl-5-oxidanylidene-L-norvalyl-N-[(1S,2S)-1-carboxylato-2-methylbutyl]-L-prolinamide > C44H60N7O11 > 863.003 > 862.43563 > -1 > C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-] > InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/p-1/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1 > ADBHAJDGVKLXHK-LMXUZNBISA-M > 11815627; 24892772; 26404362; 29519181 $$$$