Mrv1572004261619002D 75 78 0 0 1 0 999 V2000 -14.5677 -9.0310 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 -14.4815 -8.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7278 -7.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0604 -8.3598 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 -10.7523 -7.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3067 -8.0243 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 -11.6775 -5.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4980 -5.8981 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 -11.5060 -6.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2205 -7.2038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8336 -6.6518 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 -13.6405 -6.8233 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 -13.6416 -7.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1466 -9.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3335 -8.4323 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 -11.4628 -7.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9907 -7.4995 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 6 5 2 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 12 11 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 21 8 1 0 0 0 0 21 11 1 0 0 0 0 22 9 1 6 0 0 0 22 21 1 0 0 0 0 23 12 1 0 0 0 0 23 22 1 0 0 0 0 24 17 1 1 0 0 0 25 13 1 0 0 0 0 26 10 1 0 0 0 0 29 24 1 0 0 0 0 29 28 1 0 0 0 0 31 27 2 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 28 1 0 0 0 0 35 2 1 0 0 0 0 35 3 1 0 0 0 0 35 18 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 15 1 4 0 0 0 37 25 2 0 0 0 0 38 14 1 4 0 0 0 38 33 2 0 0 0 0 39 19 2 0 0 0 0 39 31 1 0 0 0 0 40 19 1 0 0 0 0 40 32 2 0 0 0 0 41 20 2 0 0 0 0 41 27 1 0 0 0 0 42 20 1 0 0 0 0 42 32 1 0 0 0 0 34 42 1 1 0 0 0 43 23 2 0 0 0 0 44 25 1 0 0 0 0 45 26 2 0 0 0 0 46 28 1 0 0 0 0 30 47 1 6 0 0 0 48 33 1 0 0 0 0 56 17 1 0 0 0 0 57 18 1 0 0 0 0 58 24 1 0 0 0 0 58 34 1 0 0 0 0 29 59 1 6 0 0 0 61 49 1 0 0 0 0 61 50 1 0 0 0 0 61 51 2 0 0 0 0 61 59 1 0 0 0 0 62 52 1 0 0 0 0 62 53 2 0 0 0 0 62 56 1 0 0 0 0 62 60 1 0 0 0 0 63 54 1 0 0 0 0 63 55 2 0 0 0 0 63 57 1 0 0 0 0 63 60 1 0 0 0 0 64 16 1 0 0 0 0 64 26 1 0 0 0 0 65 5 1 0 0 0 0 66 6 1 0 0 0 0 67 7 1 0 0 0 0 68 10 1 0 0 0 0 69 21 1 0 0 0 0 22 70 1 1 0 0 0 24 71 1 6 0 0 0 72 28 1 0 0 0 0 29 73 1 6 0 0 0 30 74 1 6 0 0 0 34 75 1 6 0 0 0 M END > CHEM039958 > chemdb > [H]\C(CC)=C(\[H])C[C@]1([H])C(=O)CCC1([H])C\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/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5+,10-7-/t21?,22-,24+,28?,29-,30-,34+/m0/s1 > QSAQFDYWYNLXEC-DOWFYMNQSA-N > C35H54N7O18P3S > 985.83 > 985.245890095 > 20 > 118 > 92.65328285802174 > 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-{[(2Z)-4-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 1.44 > -0.5281315443867758 > -2.33 > 1 > 4 > -4 > 1.8950895868108217 > 0.8199657903862985 > 4.901844487944674 > 387.68000000000006 > 229.45950000000008 > 26 > 0 > 4.63e+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-{[(2Z)-4-[(2S)-3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 0 > trans-2-Enoyl-OPC4-CoA $$$$