ascr#17-CoA(4-) CDK 0207182330 70 73 0 0 0 0 0 0 0 0999 V2000 6.8207 -15.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -15.8699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2497 -15.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2497 -14.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -14.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -13.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6786 -12.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6786 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3931 -11.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1075 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8220 -11.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8220 -10.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5365 -12.1574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2510 -11.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9654 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6799 -11.7449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3944 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3944 -12.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1088 -11.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8233 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5378 -11.7449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2522 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2522 -12.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9667 -11.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9667 -10.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6812 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0937 -11.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2687 -12.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3957 -12.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1101 -12.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8246 -12.5699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2371 -11.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4121 -13.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5391 -12.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2535 -12.5699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8410 -11.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6660 -13.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9680 -12.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6825 -12.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3970 -12.1574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4832 -11.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2902 -11.1654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7027 -11.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5231 -11.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1506 -12.4929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3222 -13.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7091 -13.8519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.1570 -13.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2611 -14.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0960 -14.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6257 -10.4117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2132 -9.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7653 -9.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5189 -9.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2726 -9.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3588 -8.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9400 -9.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8538 -10.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1001 -10.7251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4327 -10.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -16.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 -17.1074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8207 -17.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -18.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1062 -19.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -17.9324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6773 -18.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -17.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -16.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1062 -15.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 1 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 40 1 0 0 0 0 45 46 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 42 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 51 60 1 0 0 0 0 54 60 1 0 0 0 0 2 61 1 0 0 0 0 62 61 1 6 0 0 0 62 63 1 0 0 0 0 64 63 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 6 0 0 0 66 68 1 0 0 0 0 69 68 1 0 0 0 0 62 69 1 0 0 0 0 69 70 1 1 0 0 0 M CHG 1 32 -1 M CHG 1 36 -1 M CHG 1 48 -1 M CHG 1 49 -1 M END > CHEBI:139638 > ascr#17-CoA(4-) > Conjugate base of ascr#17-CoA > 2 > C38H60N7O21P3S > 1075.906 > 1075.27978 > -4 > C[C@H](CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O > InChI=1S/C38H64N7O21P3S/c1-22(62-37-25(47)17-24(46)23(2)63-37)11-9-7-5-6-8-10-12-28(49)70-16-15-40-27(48)13-14-41-35(52)32(51)38(3,4)19-61-69(58,59)66-68(56,57)60-18-26-31(65-67(53,54)55)30(50)36(64-26)45-21-44-29-33(39)42-20-43-34(29)45/h10,12,20-26,30-32,36-37,46-47,50-51H,5-9,11,13-19H2,1-4H3,(H,40,48)(H,41,52)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-4/b12-10+/t22-,23+,24-,25-,26-,30-,31-,32+,36-,37-/m1/s1 > NTTGTUXVGXRUEX-HUIHDKTASA-J $$$$