Mrv0541 08131209182D 75 78 0 0 0 0 999 V2000 9.6974 -9.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -5.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -6.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0329 -8.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8534 -8.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 -8.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8351 -10.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4481 -11.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0028 -9.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 -11.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9002 -11.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 -11.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -9.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -8.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 -10.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -5.3199 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 11.2328 -11.1373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4877 -10.3527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3127 -10.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8573 -10.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4373 -10.5432 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 0.0992 -0.1841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 -6.9339 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 3.9742 -7.4859 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 3.5326 -6.1269 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 5.6419 -9.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -8.2929 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 12.7976 -9.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -11.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6089 -9.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 0.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -7.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 -7.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -0.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 -1.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -3.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -2.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 -4.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -4.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -3.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.0048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -3.9609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6527 -10.7981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1890 -7.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1588 -8.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0066 -10.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8789 -11.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1037 -11.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6729 -10.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -0.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.8189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 -6.6789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 0.6542 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 1 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 6 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 6 0 0 0 43 23 2 0 0 0 0 44 25 1 0 0 0 0 45 26 2 0 0 0 0 28 46 1 1 0 0 0 30 47 1 1 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 59 29 1 0 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 21 69 1 6 0 0 0 22 70 1 1 0 0 0 24 71 1 1 0 0 0 28 72 1 6 0 0 0 73 29 1 0 0 0 0 30 74 1 1 0 0 0 34 75 1 1 0 0 0 M END > M2MDB000809 > M2MDB > CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@@]1([H])C\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/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-/m1/s1 > QSAQFDYWYNLXEC-LFMUONAZSA-N > C35H54N7O18P3S > 985.826 > 985.245888185 > 20 > 93.3192142776411 > 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)-4-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 1.44 > -1.5782712277693336 > -2.33 > 1 > 4 > -3 > 2.6778893463137456 > 0.8251642385135431 > 4.793663632087598 > 387.68000000000006 > 229.45950000000008 > 26 > 0 > 4.63e+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)-4-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]but-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 0 > ECMDB11120 > trans-2-Enoyl-OPC4-CoA $$$$