Ketcher 04202010022D 1 1.00000 0.00000 0 84 87 0 1 0 999 V2000 25.1317 -8.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9234 -9.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6677 -10.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6201 -10.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3643 -10.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0841 -8.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3875 -8.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8284 -9.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9710 -10.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2268 -9.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2744 -9.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0662 -10.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4350 -8.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8104 -11.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7628 -11.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5070 -11.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2988 -12.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3463 -13.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6021 -12.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5301 -9.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5777 -9.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8335 -8.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0417 -7.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3694 -10.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9941 -7.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2024 -6.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1548 -6.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8990 -6.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6907 -7.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7383 -8.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8515 -6.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8811 -9.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3742 -8.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1843 -8.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8749 -9.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8734 -9.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5640 -8.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1369 -8.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3450 -7.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3742 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5069 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2415 -6.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6397 -7.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9050 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9050 -8.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -8.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -9.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7527 -5.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6397 -10.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6397 -11.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 -11.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5069 -11.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0377 -6.6954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3032 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3032 -5.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -5.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -8.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0377 -3.6911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0377 -2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9050 -2.1889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -2.1889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 -7.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -8.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -5.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -6.6954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -6.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 -8.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -8.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -5.6940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5069 -5.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3916 -4.1919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3494 -3.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9238 -4.7195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3211 -5.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3741 -5.1933 0.0000 C 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 7 1 2 0 0 0 6 1 1 0 0 0 4 8 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 13 10 2 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 14 19 1 0 0 0 12 14 1 0 0 0 22 21 1 0 0 0 22 23 1 0 0 0 24 21 2 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 25 30 1 0 0 0 28 31 1 0 0 0 23 25 1 0 0 0 34 33 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 33 37 1 0 0 0 38 39 2 0 0 0 34 38 1 6 0 0 41 40 1 0 0 0 42 40 2 0 0 0 45 44 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 49 44 2 0 0 0 51 52 2 0 0 0 51 53 1 0 0 0 50 51 1 0 0 0 48 50 1 0 0 0 56 55 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 60 55 2 0 0 0 62 63 1 0 0 0 62 64 2 0 0 0 61 62 1 0 0 0 59 61 1 0 0 0 67 66 1 0 0 0 67 68 1 6 0 0 69 66 2 0 0 0 72 71 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 76 71 2 0 0 0 73 77 1 1 0 0 72 78 1 6 0 0 70 71 1 0 0 0 67 70 1 0 0 0 65 66 1 0 0 0 56 65 1 1 0 0 54 55 1 0 0 0 45 54 1 6 0 0 43 44 1 0 0 0 41 43 1 1 0 0 33 40 1 0 0 0 32 38 1 0 0 0 22 32 1 1 0 0 20 21 1 0 0 0 11 20 1 6 0 0 9 10 1 0 0 0 2 9 1 6 0 0 41 79 1 0 0 0 80 81 1 0 0 0 81 82 2 0 0 0 82 83 1 0 0 0 83 84 2 0 0 0 80 84 1 0 0 0 79 84 1 0 0 0 M CHG 4 6 -1 52 1 64 1 78 1 M END > CHEBI:147364 > kinetensin(2+) > A peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. > 3 > L-isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanyl-L-leucine(2+); kinetensin; Ile-Ala-Arg-Arg-His-Pro-Tyr-Phe-Leu(2+) > N-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]-L-alanyl-N(5)-[amino(iminio)methyl]-L-ornithyl-N(5)-[amino(iminio)methyl]-L-ornithyl-L-histidyl-L-prolyl-L-tyrosyl-N-[(1S)-1-carboxylato-3-methylbutyl]-L-phenylalaninamide > C56H87N17O11 > 1174.419 > 1173.67600 > 2 > C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(N)=[NH2+])NC([C@H](C)NC([C@H]([C@H](CC)C)[NH3+])=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)[O-] > InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/p+2/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 > PANUJGMSOSQAAY-IHXGQVBNSA-P > 1800960; 8213349 $$$$