Marvin 07051310432D 64 66 0 0 0 0 999 V2000 15.2168 -12.1986 0.0000 C 0 0 2 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 1 0 0 0 0 0 0 0 0 0 13.8819 -12.1986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1369 -12.9832 0.0000 C 0 0 1 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 1 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 5 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 5 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 5 0 0 0 0 0 0 0 0 0 0 14.4769 -14.4757 0.0000 O 0 5 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 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 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:74309 > pentadecanoyl-CoA(4-) > An acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of pentadecanoyl-CoA. > 3 > pentadecanoyl-coenzyme A(4-); pentadecanoyl-CoA > 3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate) > C36H60N7O17P3S > 987.88500 > 987.30012 > -4 > CCCCCCCCCCCCCCC(=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/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1 > VLBCUOVMSMAIJC-VTINEICCSA-J > CPD-14724 $$$$