Ketcher 08121613522D 1 1.00000 0.00000 0 103103 0 1 0 999 V2000 13.4748 -9.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 -10.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 -11.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -9.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -10.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -11.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -11.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -12.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -14.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -13.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -8.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -12.8621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 -13.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 -14.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6562 -14.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -3.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -5.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -5.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -5.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -6.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -8.3519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -6.8626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -8.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -8.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -14.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -15.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -16.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -15.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -17.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -17.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -18.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 -19.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -19.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -2.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 -2.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -2.8559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -3.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 -4.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -5.3523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -5.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -5.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -6.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -7.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -6.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -7.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -5.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -3.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -4.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -3.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -2.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -2.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -1.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -6.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -5.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 -5.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -5.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -10.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -11.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -12.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -13.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -12.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -11.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -9.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9361 -8.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7961 -8.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -8.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 -13.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6562 -12.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6562 -11.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5163 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5163 -10.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3973 -11.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0549 -20.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -20.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1949 -21.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 -20.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -20.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -20.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -20.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4748 -21.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3348 -22.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -22.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -19.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -18.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 -17.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -17.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 -17.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8735 -19.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -18.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -17.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 -17.3514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1324 -16.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -15.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -15.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 6 0 0 1 65 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 5 4 1 1 0 0 5 7 1 0 0 0 5 72 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 9 8 1 6 0 0 9 11 1 0 0 0 9 76 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 14 13 1 1 0 0 14 15 1 0 0 0 14 77 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 18 17 1 1 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 56 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 25 1 1 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 82 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 2 0 0 0 42 44 1 0 0 0 44 45 1 1 0 0 44 54 1 0 0 0 45 46 1 0 0 0 46 47 2 0 0 0 46 48 1 0 0 0 48 49 1 1 0 0 48 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 54 55 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 61 62 1 0 0 0 62 63 2 0 0 0 62 64 1 0 0 0 65 66 1 0 0 0 66 67 2 0 0 0 66 71 1 0 0 0 67 68 1 0 0 0 68 69 2 0 0 0 69 70 1 0 0 0 70 71 2 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 73 75 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 2 0 0 0 79 81 1 0 0 0 82 83 1 0 0 0 83 84 2 0 0 0 83 85 1 0 0 0 86 85 1 1 0 0 86 87 1 0 0 0 86 89 1 0 0 0 87 88 2 0 0 0 87 92 1 0 0 0 89 90 1 0 0 0 89 91 1 0 0 0 93 92 1 1 0 0 93 94 1 0 0 0 93 97 1 0 0 0 94 95 2 0 0 0 94 96 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 99100 1 0 0 0 100101 1 0 0 0 101102 2 0 0 0 101103 1 0 0 0 M CHG 7 49 1 52 -1 59 -1 64 -1 81 -1 96 -1 102 1 M END > CHEBI:132997 > DSGEGDFLAEGGGVR(3-) > A peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. > 3 > L-Asp-L-Ser-Gly-L-Glu-Gly-L-Asp-L-Phe-L-Leu-L-Ala-L-Glu-Gly-Gly-Gly-L-Val-L-Arg(3-); L-alpha-aspartyl-L-serylglycyl-L-alpha-glutamylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-leucyl-L-alanyl-L-alpha-glutamylglycylglycylglycyl-L-valyl-L-arginine(3-); Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg(3-) > C60H89N18O25 > 1462.457 > 1461.62627 > -3 > [C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)=O)CCC(=O)[O-])C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)CO)CCC([O-])=O)=O)=O)CC(=O)[O-])=O)CC1=CC=CC=C1 > InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)/p-3/t30-,32-,33-,34-,35-,36-,37-,38-,39-,49-/m0/s1 > JAMFMQAPZKXSKC-JLGYDLMFSA-K $$$$