Ketcher 02231816302D 1 1.00000 0.00000 0 73 76 0 1 0 999 V2000 17.0215 -5.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0215 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8869 -5.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8869 -3.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7520 -5.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7520 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6174 -5.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6202 -3.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1534 -3.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1534 -5.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4839 -8.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6186 -8.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7532 -8.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8881 -8.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0229 -8.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1577 -8.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2926 -8.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4273 -8.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5624 -8.2824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4235 -9.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4841 -7.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6187 -6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7534 -7.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8881 -6.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0226 -7.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1574 -6.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4676 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6593 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1591 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8509 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1597 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7463 -2.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4322 -6.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5498 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4322 -5.7547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 -5.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7016 -5.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4666 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 -4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4666 -2.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7361 -2.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6013 -2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3320 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9671 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4666 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9662 0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6013 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7359 -0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1973 -0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1956 -0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1940 -0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1964 0.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1964 -1.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1949 0.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1949 -1.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1964 -0.7586 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1949 -0.7586 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.9006 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5724 -2.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 -3.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5716 -3.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5724 -3.1187 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.5724 -4.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4181 -0.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1606 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8244 0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0258 -0.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1606 -1.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8181 0.7564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8912 -0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 -2.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8912 -1.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7565 -0.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 6 5 1 0 0 0 5 7 1 6 0 0 6 8 1 1 0 0 2 9 1 6 0 0 1 10 1 1 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 18 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 11 21 1 0 0 0 26 10 1 0 0 0 27 64 1 1 0 0 28 27 1 0 0 0 29 27 1 0 0 0 30 28 1 0 0 0 31 29 1 0 0 0 29 32 1 6 0 0 30 58 1 1 0 0 31 30 1 0 0 0 31 59 1 6 0 0 39 36 1 0 0 0 36 35 1 0 0 0 35 33 1 0 0 0 33 34 1 0 0 0 36 37 2 0 0 0 38 40 1 0 0 0 42 40 1 0 0 0 39 38 1 0 0 0 42 41 2 0 0 0 42 47 1 0 0 0 47 45 1 0 0 0 45 43 1 0 0 0 43 49 1 0 0 0 45 44 1 0 0 0 45 46 1 0 0 0 47 48 1 6 0 0 49 56 1 0 0 0 56 50 1 0 0 0 50 57 1 0 0 0 57 51 1 0 0 0 56 52 2 0 0 0 56 53 1 0 0 0 57 54 2 0 0 0 57 55 1 0 0 0 58 51 1 0 0 0 59 62 1 0 0 0 62 60 1 0 0 0 62 61 1 0 0 0 62 63 2 0 0 0 65 64 1 0 0 0 66 64 1 0 0 0 67 65 2 0 0 0 68 65 1 0 0 0 69 66 2 0 0 0 70 67 1 0 0 0 69 67 1 0 0 0 71 68 2 0 0 0 72 70 2 0 0 0 73 70 1 0 0 0 72 71 1 0 0 0 34 19 1 0 0 0 M CHG 4 53 -1 55 -1 60 -1 61 -1 M END > CHEBI:140009 > oscr#24-CoA(4-) > An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. > 3 > oscr#24-coenzyme A(4-); 14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradecanoyl-coenzyme A(4-); 14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradecanoyl-CoA(4-) > C41H68N7O21P3S > 1120.002 > 1119.34238 > -4 > [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCC(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 > InChI=1S/C41H72N7O21P3S/c1-26-27(49)21-28(50)40(66-26)63-19-14-12-10-8-6-4-5-7-9-11-13-15-31(52)73-20-18-43-30(51)16-17-44-38(55)35(54)41(2,3)23-65-72(61,62)69-71(59,60)64-22-29-34(68-70(56,57)58)33(53)39(67-29)48-25-47-32-36(42)45-24-46-37(32)48/h24-29,33-35,39-40,49-50,53-54H,4-23H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/t26-,27+,28+,29+,33+,34+,35-,39+,40+/m0/s1 > OFGPNJKKYRFFPP-SKJBWMQWSA-J $$$$