bkas#10-CoA(4-) CDK 0207182330 69 72 0 0 0 0 0 0 0 0999 V2000 22.6666 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6666 0.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9522 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2377 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5232 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8088 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3798 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6654 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6654 1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9509 0.2992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.2364 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5219 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8075 0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0930 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0930 -0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3785 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6641 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9496 0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2351 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2351 -0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 0.7117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5206 1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8062 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3937 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 -0.1133 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 -0.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 0.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 -0.1133 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 -0.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6463 0.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3367 -0.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 0.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1972 1.2912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8616 2.0449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.1197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6173 1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 1.4168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 0.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 2.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 1.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 0.4905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -0.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 0.9174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 2.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.9241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3811 0.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0956 0.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8101 0.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5245 0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2390 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5245 -0.5258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2390 -0.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8101 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0956 -0.5258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3811 -0.9383 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 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 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 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 42 44 1 0 0 0 0 44 39 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 2 0 0 0 0 41 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 50 59 1 0 0 0 0 53 59 1 0 0 0 0 2 60 1 0 0 0 0 61 60 1 6 0 0 0 61 62 1 0 0 0 0 63 62 1 0 0 0 0 63 64 1 1 0 0 0 63 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 68 67 1 0 0 0 0 61 68 1 0 0 0 0 68 69 1 1 0 0 0 M CHG 1 31 -1 M CHG 1 35 -1 M CHG 1 47 -1 M CHG 1 48 -1 M END > CHEBI:139832 > bkas#10-CoA(4-) > Conjugate base of bkas#10-CoA > 2 > C36H56N7O22P3S > 1063.852 > 1063.24339 > -4 > C[C@H](CCCCC(=O)CC(=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/C36H60N7O22P3S/c1-19(61-35-23(46)14-22(45)20(2)62-35)7-5-6-8-21(44)13-26(48)69-12-11-38-25(47)9-10-39-33(51)30(50)36(3,4)16-60-68(57,58)65-67(55,56)59-15-24-29(64-66(52,53)54)28(49)34(63-24)43-18-42-27-31(37)40-17-41-32(27)43/h17-20,22-24,28-30,34-35,45-46,49-50H,5-16H2,1-4H3,(H,38,47)(H,39,51)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-4/t19-,20+,22-,23-,24-,28-,29-,30+,34-,35-/m1/s1 > DHQBQECJOOZVTJ-KPPZHRRPSA-J $$$$