Mrv0541 08131209182D 79 82 0 0 0 0 999 V2000 -15.0778 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3958 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2493 -4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0340 -5.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1445 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8590 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4300 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6470 -4.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5734 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7156 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2879 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4755 -3.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0011 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7561 -2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3081 -2.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9998 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9998 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1432 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8577 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -9.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -6.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -12.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -12.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0024 -2.4302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -17.0886 -3.2506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.8956 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -9.9361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7143 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2866 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -13.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -10.8293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1484 -10.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -4.9052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9336 -13.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -12.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 -11.2418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5708 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -14.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4287 -2.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -3.6677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 -13.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -12.2198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -13.3680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -12.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.2311 -4.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 -1.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2866 -3.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -11.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -4.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9998 -4.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -10.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -9.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -8.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -8.0946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -8.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -8.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 -7.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -9.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -6.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -10.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -9.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 -7.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 -9.5807 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -8.5071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 -7.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.5721 -2.0177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.2055 -5.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4317 -4.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7156 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0011 -1.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0456 -1.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3184 -2.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -9.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -10.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -9.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 -5.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -11.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 16 15 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 25 12 1 1 0 0 0 25 15 1 0 0 0 0 26 13 1 6 0 0 0 26 25 1 0 0 0 0 27 16 1 0 0 0 0 27 26 1 0 0 0 0 28 21 1 6 0 0 0 29 17 1 0 0 0 0 30 14 1 0 0 0 0 33 28 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 2 1 0 0 0 0 39 3 1 0 0 0 0 39 22 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 19 1 4 0 0 0 41 29 2 0 0 0 0 42 18 1 4 0 0 0 42 37 2 0 0 0 0 43 23 2 0 0 0 0 43 35 1 0 0 0 0 44 23 1 0 0 0 0 44 36 2 0 0 0 0 45 24 2 0 0 0 0 45 31 1 0 0 0 0 46 24 1 0 0 0 0 46 36 1 0 0 0 0 38 46 1 6 0 0 0 47 27 2 0 0 0 0 48 29 1 0 0 0 0 49 30 2 0 0 0 0 32 50 1 1 0 0 0 34 51 1 1 0 0 0 52 37 1 0 0 0 0 60 21 1 0 0 0 0 61 22 1 0 0 0 0 62 28 1 0 0 0 0 62 38 1 0 0 0 0 63 33 1 0 0 0 0 65 53 1 0 0 0 0 65 54 1 0 0 0 0 65 55 2 0 0 0 0 65 63 1 0 0 0 0 66 56 1 0 0 0 0 66 57 2 0 0 0 0 66 60 1 0 0 0 0 66 64 1 0 0 0 0 67 58 1 0 0 0 0 67 59 2 0 0 0 0 67 61 1 0 0 0 0 67 64 1 0 0 0 0 68 20 1 0 0 0 0 68 30 1 0 0 0 0 69 5 1 0 0 0 0 70 9 1 0 0 0 0 71 11 1 0 0 0 0 72 14 1 0 0 0 0 25 73 1 6 0 0 0 26 74 1 1 0 0 0 28 75 1 1 0 0 0 32 76 1 6 0 0 0 77 33 1 0 0 0 0 34 78 1 1 0 0 0 38 79 1 1 0 0 0 M END > BMDB0011122 > bmdb > CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@@]1([H])CCCCC\C([H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])C1([H])OP(O)(O)=O > InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26+,28-,32-,33?,34+,38-/m1/s1 > WDBPMRZYBZCIQE-CQHPJVKGSA-N > C39H62N7O18P3S > 1041.932 > 1041.308488441 > 20 > 101.99181927585093 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-8-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]oct-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 2.33 > -1.0581664586335309 > -2.58 > 1 > 4 > -3 > 3.2283179205544603 > 0.8206431018660485 > 4.930169600985829 > 387.68000000000006 > 247.8635000000001 > 30 > 0 > 2.73e+00 g/l > (2R)-4-[({[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-8-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]oct-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 0 > BMDB0011122 > trans-2-Enoyl-OPC8-CoA $$$$