Ketcher 08181614232D 1 1.00000 0.00000 0 65 69 0 1 0 999 V2000 7.7506 -3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -8.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 -3.1411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9653 -7.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7507 -4.6484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4913 -7.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 -3.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 -8.1656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 -5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4913 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 -6.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 -9.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1497 -9.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1497 -8.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2795 -9.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1745 -10.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1915 -10.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6891 -9.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 -9.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9380 -8.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9380 -9.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0678 -7.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9627 -6.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9798 -6.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4774 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 -7.6631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5488 -7.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5488 -6.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6787 -8.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4191 -8.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2894 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4191 -6.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1596 -6.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4191 -5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2894 -7.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9000 -6.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0298 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7703 -6.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0298 -7.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9000 -5.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5488 -4.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5488 -3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6784 -3.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6784 -5.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 -3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8082 -4.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6883 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6883 -6.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8182 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7130 -3.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7300 -3.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2276 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5586 -4.7422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2991 -4.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4289 -5.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1695 -5.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4289 -6.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2991 -3.7373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2991 -6.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0396 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0396 -6.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1693 -8.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1693 -6.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2991 -7.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9000 -8.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 1 7 1 0 0 0 2 6 1 0 0 0 2 4 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 8 1 1 0 0 9 11 1 0 0 0 10 11 1 0 0 0 12 2 1 0 0 0 13 14 1 0 0 0 15 13 1 0 0 0 15 16 1 0 0 0 15 12 1 6 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 12 1 0 0 0 19 13 2 0 0 0 20 21 2 0 0 0 22 20 1 0 0 0 22 23 1 0 0 0 22 14 1 1 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 14 1 0 0 0 26 20 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 26 29 1 0 0 0 27 30 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 32 28 1 1 0 0 35 31 2 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 33 1 6 0 0 37 39 1 0 0 0 40 36 1 0 0 0 34 41 1 0 0 0 41 42 1 0 0 0 43 42 2 0 0 0 44 41 2 0 0 0 45 43 1 0 0 0 46 44 1 0 0 0 46 45 2 0 0 0 47 48 2 0 0 0 49 47 1 0 0 0 49 50 1 0 0 0 49 40 1 1 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 40 1 0 0 0 53 47 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 55 57 1 0 0 0 55 53 1 6 0 0 58 54 2 0 0 0 57 59 1 0 0 0 61 60 1 0 0 0 62 60 2 0 0 0 63 61 2 0 0 0 64 62 1 0 0 0 59 63 1 0 0 0 59 64 2 0 0 0 39 65 1 0 0 0 M CHG 3 3 1 8 1 56 -1 M END > CHEBI:133069 > [des-Arg(9)]-bradykinin(1+) > A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg9]-bradykinin; major species at pH 7.3. > 3 > RPPGFSPF(1+); L-Arg-L-Pro-L-Pro-Gly-L-Phe-L-Ser-L-Pro-L-Phe(1+); bradykinin, des-arg(9); bradykinin(1-8); Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe(1+) > 1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-N-[(1S)-1-carboxylato-2-phenylethyl]-L-prolinamide > C44H62N11O10 > 905.032 > 904.46756 > 1 > C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C([O-])=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N > InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/p+1/t29-,30-,31-,32-,33-,34-,35-/m0/s1 > VCEHWDBVPZFHAG-POFDKVPJSA-O > 11308610 $$$$