CDK 2/12/10,15:26 67 69 0 0 0 0 0 0 0 0999 V2000 15.2168 -12.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 -11.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9619 -12.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8819 -12.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -12.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4468 -13.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 -16.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0422 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 -16.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7850 -15.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0422 -15.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7850 -14.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -14.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 -13.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4995 -12.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -11.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7850 -12.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1975 -11.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 -12.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -12.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 -12.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8639 -12.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5139 -12.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0389 -11.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0389 -13.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6889 -11.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6889 -13.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0389 -12.5270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.6889 -12.5270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.0973 -11.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6519 -13.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8269 -14.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4769 -14.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6519 -14.4757 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6519 -15.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0014 -11.9437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6146 -12.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3370 -11.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3290 -12.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6146 -13.3207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1575 -11.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0435 -12.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3291 -13.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0435 -13.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7579 -12.0831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9284 -16.2396 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6429 -17.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6429 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3573 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0718 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7863 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5007 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2152 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9297 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6442 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3586 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0731 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7876 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5020 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2165 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9310 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6455 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3599 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0744 -16.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7889 -16.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 M CHG 1 27 -1 M CHG 1 29 -1 M CHG 1 34 -1 M CHG 1 35 -1 M END > CHEBI:57394 > stearoyl-CoA(4-) > An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. > 3 > stearoyl-coenzyme A(4-); stearoyl-coenzyme A tetraanion; stearoyl-CoA tetraanion; octadecanoyl-CoA > 3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate) > C39H66N7O17P3S > 1029.96400 > 1029.34707 > -4 > CCCCCCCCCCCCCCCCCC(=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)n1cnc2c(N)ncnc12 > InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1 > SIARJEKBADXQJG-LFZQUHGESA-J > STEAROYL-COA $$$$