Mrv0541 08131209182D 77 80 0 0 0 0 999 V2000 11.0951 -9.4012 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 11.4307 -8.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2511 -8.5613 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 12.7361 -9.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2328 -11.1373 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 11.8459 -11.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4005 -9.9824 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 13.2979 -11.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9654 -11.4344 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 12.6305 -11.4344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8854 -10.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7104 -10.6498 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 14.1953 -9.9824 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 12.5867 -7.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5565 -9.1425 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 12.5014 -12.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0706 -10.7789 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 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 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 69 9 1 0 0 0 0 70 12 1 0 0 0 0 23 71 1 6 0 0 0 24 72 1 1 0 0 0 26 73 1 1 0 0 0 30 74 1 6 0 0 0 75 31 1 0 0 0 0 32 76 1 1 0 0 0 36 77 1 1 0 0 0 M END > M2MDB000810 > M2MDB > CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@@]1([H])CCC\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/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-/m1/s1 > IEENEQSEOWXDQK-AGMCBQRFSA-N > C37H58N7O18P3S > 1013.879 > 1013.277188313 > 20 > 96.59597077312351 > 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)-6-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 1.87 > -1.9473037886251576 > -2.39 > 1 > 4 > -3 > 3.2283179205341885 > 0.8206431018659646 > 4.930169600820274 > 387.68000000000006 > 238.66150000000007 > 28 > 0 > 4.10e+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)-6-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hex-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 0 > ECMDB11121 > trans-2-Enoyl-OPC6-CoA $$$$