Ketcher 12201621502D 1 1.00000 0.00000 0 65 67 0 1 0 999 V2000 12.7665 -22.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9583 -21.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4578 -23.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1499 -22.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4587 -23.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0450 -24.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -27.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -27.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -27.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -27.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 -27.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -25.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -26.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -24.6906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 -24.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -24.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -23.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -21.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -22.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -21.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -23.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -22.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -22.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4949 -22.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4931 -22.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -21.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -23.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4940 -21.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4940 -23.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -22.6922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4940 -22.6922 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1997 -21.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8713 -24.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8722 -25.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8704 -25.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8713 -25.0522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.8713 -26.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7167 -21.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4593 -22.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1231 -21.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3245 -22.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4593 -23.6534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1167 -21.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1898 -22.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3246 -24.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1898 -23.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0550 -22.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -27.1884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0926 -27.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9577 -27.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -27.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -28.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4187 -27.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4187 -28.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5534 -27.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5534 -29.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -27.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -28.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2840 -27.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1492 -27.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2839 -29.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1492 -28.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8229 -27.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 -29.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9577 -28.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 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 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 51 1 0 0 0 51 49 1 0 0 0 49 50 1 0 0 0 51 52 2 0 0 0 55 53 1 0 0 0 56 54 1 0 0 0 57 55 1 0 0 0 58 56 1 0 0 0 59 53 1 0 0 0 60 59 1 0 0 0 61 54 1 0 0 0 62 60 1 0 0 0 62 61 1 0 0 0 63 57 1 0 0 0 50 63 1 0 0 0 64 58 1 0 0 0 65 64 1 0 0 0 M END > CHEBI:15525 > palmitoyl-CoA > A long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. > 3 > CHEBI:14732; CHEBI:7898; CHEBI:14397; CHEBI:24543 > S-Palmitoylcoenzyme A; Palmitoyl-CoA; Palmitoyl coenzyme A; Hexadecanoyl-CoA; Coenzyme A, S-hexadecanoate > 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) > C37H66N7O17P3S; C37H66N7O17P3S > 1005.945 > 1005.34488 > 0 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O > InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 > MNBKLUUYKPBKDU-BBECNAHFSA-N > 78534 > 1763-10-6 > 1763-10-6 > C00154 > C00007462 $$$$