Mrv0541 08131209182D 75 78 0 0 0 0 999 V2000 -14.1217 -3.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -4.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 -4.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2932 -3.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0778 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9028 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6909 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6173 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1883 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3318 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5194 -2.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4739 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7999 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3519 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4726 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4726 -2.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6160 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3305 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -8.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 -5.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 -11.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -11.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0462 -1.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.1325 -2.1887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.9394 -2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -8.8742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1870 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7594 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -12.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -9.7674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6212 -8.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 -3.8432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4064 -12.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -11.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -3.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 -10.1799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0436 -4.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -13.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9015 -1.3682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -2.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -12.5169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -11.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -12.3061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -11.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.2750 -3.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1870 -0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7594 -2.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -10.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -3.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4726 -3.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -9.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -8.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -7.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 -7.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -7.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -7.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 -6.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -8.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -5.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -8.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -6.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 -8.5188 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -7.4452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -6.7307 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.0449 -0.9557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -15.2493 -4.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4755 -3.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0894 -0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3623 -1.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -8.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -9.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -8.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -4.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 -10.6292 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 5 2 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 18 17 1 0 0 0 0 23 10 1 1 0 0 0 23 13 1 0 0 0 0 24 11 1 6 0 0 0 24 23 1 0 0 0 0 25 14 1 0 0 0 0 25 24 1 0 0 0 0 26 19 1 6 0 0 0 27 15 1 0 0 0 0 28 12 1 0 0 0 0 31 26 1 0 0 0 0 31 30 1 0 0 0 0 33 29 2 0 0 0 0 34 29 1 0 0 0 0 35 32 1 0 0 0 0 36 30 1 0 0 0 0 37 2 1 0 0 0 0 37 3 1 0 0 0 0 37 20 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 17 1 4 0 0 0 39 27 2 0 0 0 0 40 16 1 4 0 0 0 40 35 2 0 0 0 0 41 21 2 0 0 0 0 41 33 1 0 0 0 0 42 21 1 0 0 0 0 42 34 2 0 0 0 0 43 22 2 0 0 0 0 43 29 1 0 0 0 0 44 22 1 0 0 0 0 44 34 1 0 0 0 0 36 44 1 6 0 0 0 45 25 2 0 0 0 0 46 27 1 0 0 0 0 47 28 2 0 0 0 0 30 48 1 1 0 0 0 32 49 1 1 0 0 0 50 35 1 0 0 0 0 58 19 1 0 0 0 0 59 20 1 0 0 0 0 60 26 1 0 0 0 0 60 36 1 0 0 0 0 61 31 1 0 0 0 0 63 51 1 0 0 0 0 63 52 1 0 0 0 0 63 53 2 0 0 0 0 63 61 1 0 0 0 0 64 54 1 0 0 0 0 64 55 2 0 0 0 0 64 58 1 0 0 0 0 64 62 1 0 0 0 0 65 56 1 0 0 0 0 65 57 2 0 0 0 0 65 59 1 0 0 0 0 65 62 1 0 0 0 0 66 18 1 0 0 0 0 66 28 1 0 0 0 0 67 5 1 0 0 0 0 68 7 1 0 0 0 0 23 69 1 6 0 0 0 24 70 1 1 0 0 0 26 71 1 1 0 0 0 30 72 1 6 0 0 0 73 31 1 0 0 0 0 32 74 1 1 0 0 0 36 75 1 1 0 0 0 M END > BMDB0011114 > bmdb > CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@@]1([H])CCCCCC(=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/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23-,24+,26-,30-,31?,32+,36-/m1/s1 > VWFUYQVGVAEVNH-JBPMRVJLSA-N > C37H60N7O18P3S > 1015.895 > 1015.292838377 > 20 > 97.36695009424403 > 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-({6-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 1.82 > -2.179150175557483 > -2.35 > 1 > 4 > -3 > 3.229577596214339 > 0.8206482635950927 > 4.936698900481902 > 387.68000000000006 > 237.56820000000008 > 29 > 0 > 4.54e+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-({6-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 0 > BMDB0011114 > OPC6-CoA $$$$