bhas#18-CoA(4-) CDK 0207182330 71 74 0 0 0 0 0 0 0 0999 V2000 24.0956 -0.5258 0.0000 C 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 23.3811 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6666 0.2992 0.0000 C 0 0 0 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 1 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 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 2 0 0 0 0 0 0 0 0 0 26.2390 0.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9535 0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6679 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9535 -0.5258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6679 -0.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5245 -0.5258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8101 -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 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 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 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 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 36 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 41 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 2 0 0 0 0 43 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 52 61 1 0 0 0 0 55 61 1 0 0 0 0 2 62 1 0 0 0 0 63 62 1 6 0 0 0 63 64 1 0 0 0 0 65 64 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 70 69 1 0 0 0 0 63 70 1 0 0 0 0 70 71 1 1 0 0 0 M CHG 1 33 -1 M CHG 1 37 -1 M CHG 1 49 -1 M CHG 1 50 -1 M END > CHEBI:139735 > bhas#18-CoA(4-) > Conjugate base of bhas#18-CoA > 2 > C38H62N7O22P3S > 1093.921 > 1093.29034 > -4 > C[C@H](CCCCCC[C@@H](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/C38H66N7O22P3S/c1-21(63-37-25(48)16-24(47)22(2)64-37)9-7-5-6-8-10-23(46)15-28(50)71-14-13-40-27(49)11-12-41-35(53)32(52)38(3,4)18-62-70(59,60)67-69(57,58)61-17-26-31(66-68(54,55)56)30(51)36(65-26)45-20-44-29-33(39)42-19-43-34(29)45/h19-26,30-32,36-37,46-48,51-52H,5-18H2,1-4H3,(H,40,49)(H,41,53)(H,57,58)(H,59,60)(H2,39,42,43)(H2,54,55,56)/p-4/t21-,22+,23-,24-,25-,26-,30-,31-,32+,36-,37-/m1/s1 > BCEVLFLZEOWTTI-VDJIOSEESA-J $$$$