ascr#13-CoA(4-) CDK 0207182330 67 70 0 0 0 0 0 0 0 0999 V2000 7.5352 -10.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -11.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2497 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9641 -11.7449 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 6.8207 -12.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -11.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3918 -12.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -11.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9628 -12.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -10.9199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9628 -10.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -10.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -10.9199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8207 -10.5074 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 21 19 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 37 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 2 0 0 0 0 39 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 48 57 1 0 0 0 0 51 57 1 0 0 0 0 2 58 1 0 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 61 60 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 1 6 0 0 0 63 65 1 0 0 0 0 66 65 1 0 0 0 0 59 66 1 0 0 0 0 66 67 1 1 0 0 0 M CHG 1 29 -1 M CHG 1 33 -1 M CHG 1 45 -1 M CHG 1 46 -1 M END > CHEBI:139626 > ascr#13-CoA(4-) > Conjugate base of ascr#13-CoA > 2 > C35H54N7O21P3S > 1033.826 > 1033.23283 > -4 > C[C@H](CCC/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/C35H58N7O21P3S/c1-19(59-34-22(44)14-21(43)20(2)60-34)8-6-5-7-9-25(46)67-13-12-37-24(45)10-11-38-32(49)29(48)35(3,4)16-58-66(55,56)63-65(53,54)57-15-23-28(62-64(50,51)52)27(47)33(61-23)42-18-41-26-30(36)39-17-40-31(26)42/h7,9,17-23,27-29,33-34,43-44,47-48H,5-6,8,10-16H2,1-4H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b9-7+/t19-,20+,21-,22-,23-,27-,28-,29+,33-,34-/m1/s1 > BZOSSFCCBGARFP-UPNUWOGRSA-J $$$$