Marvin 11130616302D 69 71 0 0 1 0 999 V2000 15.2900 -12.1209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6226 -11.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0351 -12.9055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9551 -12.1209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2101 -12.9055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5200 -13.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5443 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2871 -16.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -16.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -16.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -14.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -15.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -14.0994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4293 -14.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -13.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5727 -12.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 -11.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 -12.4493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2707 -11.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -12.8618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4292 -12.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2871 -12.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9371 -12.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5871 -12.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1121 -11.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1121 -13.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7621 -11.6243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7621 -13.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1121 -12.4493 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.7621 -12.4493 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.1705 -11.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7251 -13.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9001 -14.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5501 -14.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7251 -14.3980 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.7251 -15.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0746 -11.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6878 -12.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4102 -11.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4022 -12.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6878 -13.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2307 -11.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1167 -12.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4023 -13.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1167 -13.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8311 -12.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0016 -16.1619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4306 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8595 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5740 -16.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2884 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7174 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4319 -16.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1463 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5753 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2897 -16.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0042 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4332 -16.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7187 -16.5744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.7187 -17.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8608 -16.5744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.8608 -17.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0029 -16.5744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.0029 -17.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1450 -16.5744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1450 -17.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7161 -16.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7161 -17.3994 0.0000 O 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 68 1 0 0 0 0 68 49 1 0 0 0 0 49 66 1 0 0 0 0 66 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 64 1 0 0 0 0 64 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 62 1 0 0 0 0 62 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 60 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 68 69 2 0 0 0 0 M END > CHEBI:15538 > phytanoyl-CoA > The S-phytanoyl derivative of coenzyme A. > 3 > CHEBI:14835; CHEBI:26113; CHEBI:8190 > Phytanoyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C41H74N7O17P3S > 1062.05052 > 1061.40748 > 0 > CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1 > NRJQGHHZMSOUEN-ZJGVPSKGSA-N > C02060 $$$$