Ketcher 03021811372D 1 1.00000 0.00000 0 67 70 0 1 0 999 V2000 24.1858 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3205 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4551 -6.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5899 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7246 -6.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8594 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9941 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1289 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2636 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3983 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5330 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6679 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8026 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9372 -5.9130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8026 -7.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5899 -4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7246 -4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4551 -4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3205 -4.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1858 -4.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3485 -1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5401 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0398 -1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7317 -1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0406 -1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6270 -2.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1787 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0783 -6.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3133 -6.4233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5828 -6.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3477 -4.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4481 -4.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3477 -3.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 -3.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 -2.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2131 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8482 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3477 -1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8474 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 -1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6171 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0783 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0766 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0749 -1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0775 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0775 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0758 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0758 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0775 -1.4274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.0758 -1.4274 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.7815 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4532 -2.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4540 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4523 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4532 -3.7874 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4532 -4.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2988 -0.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0412 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7053 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9065 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0412 -2.3886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6988 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7718 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9068 -2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7718 -2.3886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6371 -0.8898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 2 3 1 0 0 0 4 3 1 0 0 0 4 5 1 1 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 4 16 1 0 0 0 16 17 1 6 0 0 16 18 1 0 0 0 19 18 1 0 0 0 2 19 1 0 0 0 19 20 1 1 0 0 21 58 1 1 0 0 22 21 1 0 0 0 23 21 1 0 0 0 24 22 1 0 0 0 25 23 1 0 0 0 23 26 1 6 0 0 24 52 1 1 0 0 25 24 1 0 0 0 25 53 1 6 0 0 33 30 1 0 0 0 30 29 1 0 0 0 29 27 1 0 0 0 27 28 1 0 0 0 30 31 2 0 0 0 32 34 1 0 0 0 36 34 1 0 0 0 33 32 1 0 0 0 36 35 2 0 0 0 36 41 1 0 0 0 41 39 1 0 0 0 39 37 1 0 0 0 37 43 1 0 0 0 39 38 1 0 0 0 39 40 1 0 0 0 41 42 1 6 0 0 43 50 1 0 0 0 50 44 1 0 0 0 44 51 1 0 0 0 51 45 1 0 0 0 50 46 2 0 0 0 50 47 1 0 0 0 51 48 2 0 0 0 51 49 1 0 0 0 52 45 1 0 0 0 53 56 1 0 0 0 56 54 1 0 0 0 56 55 1 0 0 0 56 57 2 0 0 0 59 58 1 0 0 0 60 58 1 0 0 0 61 59 2 0 0 0 62 59 1 0 0 0 63 60 2 0 0 0 64 61 1 0 0 0 63 61 1 0 0 0 65 62 2 0 0 0 66 64 2 0 0 0 67 64 1 0 0 0 66 65 1 0 0 0 28 14 1 0 0 0 M CHG 4 47 -1 49 -1 54 -1 55 -1 M END > CHEBI:139974 > oscr#13-CoA(4-) > An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3. > 3 > oscr#13-coenzyme A(4-); (2E)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]oct-2-enoyl-coenzyme A(4-); (2E)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]oct-2-enoyl-CoA(4-) > C35H54N7O21P3S > 1033.826 > 1033.23283 > -4 > C[C@@H]1O[C@@H](OCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O > InChI=1S/C35H58N7O21P3S/c1-20-21(43)15-22(44)34(60-20)57-13-8-6-4-5-7-9-25(46)67-14-12-37-24(45)10-11-38-32(49)29(48)35(2,3)17-59-66(55,56)63-65(53,54)58-16-23-28(62-64(50,51)52)27(47)33(61-23)42-19-41-26-30(36)39-18-40-31(26)42/h7,9,18-23,27-29,33-34,43-44,47-48H,4-6,8,10-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-4/b9-7+/t20-,21+,22+,23+,27+,28+,29-,33+,34+/m0/s1 > NCRMXPBHKCBSOG-VDQFIAQQSA-J $$$$