Mrv1572004261619002D 77 80 0 0 1 0 999 V2000 -17.1513 -9.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 -6.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -6.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4838 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7301 -9.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3335 -8.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0627 -9.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0872 -8.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6661 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7547 -8.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3090 -9.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9124 -8.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6799 -7.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5003 -7.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 -7.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 -7.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 -7.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8239 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -5.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5083 -8.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2228 -8.6586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.8359 -8.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6491 -7.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2450 -7.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1394 -7.0512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -7.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2257 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -7.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -7.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6429 -8.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -8.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3312 -6.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -7.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -8.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -3.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -4.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.7994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -4.1048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4913 -8.1335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -15.6439 -8.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1489 -10.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7523 -7.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8262 -9.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4652 -9.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9930 -8.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -6.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 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 2 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 0 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 1 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 1 0 0 0 45 25 2 0 0 0 0 46 27 1 0 0 0 0 47 28 2 0 0 0 0 48 30 1 0 0 0 0 32 49 1 6 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 31 61 1 6 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 69 9 1 0 0 0 0 70 12 1 0 0 0 0 71 23 1 0 0 0 0 24 72 1 1 0 0 0 26 73 1 6 0 0 0 74 30 1 0 0 0 0 31 75 1 6 0 0 0 32 76 1 6 0 0 0 36 77 1 6 0 0 0 M END > CHEM039959 > chemdb > [H]\C(CC)=C(\[H])C[C@]1([H])C(=O)CCC1([H])CCC\C([H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O > InChI=1S/C37H58N7O18P3S/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/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5+,12-9+/t23?,24-,26+,30?,31-,32-,36+/m0/s1 > IEENEQSEOWXDQK-BLVCPNLVSA-N > C37H58N7O18P3S > 1013.88 > 1013.277190224 > 20 > 124 > 96.51739373183858 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3R,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)-6-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 1.87 > -1.9975747696569985 > -2.39 > 1 > 4 > -4 > 1.8896342747052013 > 0.8194563938660089 > 6.426978815926758 > 387.68000000000006 > 238.66150000000007 > 28 > 0 > 4.10e+00 g/l > (2R)-4-[({[(2R,3R,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)-6-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 0 > trans-2-Enoyl-OPC6-CoA $$$$