Mrv0541 10191208572D 64 66 0 0 0 0 999 V2000 -8.5383 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 14.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 13.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 12.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0280 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3874 5.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 8.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1409 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6931 5.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8768 8.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3248 8.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 14.0584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4468 5.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6069 6.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 14.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4643 7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7133 13.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5330 4.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 14.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.1142 5.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2743 6.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9394 5.2101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7999 6.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 14.0584 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1409 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 13.2334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6973 8.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 14.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 15.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3312 9.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4353 10.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2701 10.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5547 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 9.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6027 11.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 9.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6574 7.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4963 9.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 10.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 9.9779 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 9.9334 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 11.1709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 14.4709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 13.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 15.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8935 9.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1725 8.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8999 9.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2882 7.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 0 0 0 9 8 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 17 13 1 1 0 0 0 18 8 1 0 0 0 0 19 7 1 0 0 0 0 22 17 1 0 0 0 0 22 21 1 0 0 0 0 24 20 2 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 21 1 0 0 0 0 28 1 1 0 0 0 0 28 2 1 0 0 0 0 28 14 1 0 0 0 0 28 23 1 0 0 0 0 29 24 1 0 0 0 0 30 10 1 4 0 0 0 30 18 2 0 0 0 0 31 9 1 4 0 0 0 31 26 2 0 0 0 0 32 15 2 0 0 0 0 32 24 1 0 0 0 0 33 15 1 0 0 0 0 33 25 2 0 0 0 0 34 16 2 0 0 0 0 34 20 1 0 0 0 0 35 16 1 0 0 0 0 35 25 1 0 0 0 0 27 35 1 1 0 0 0 36 3 1 0 0 0 0 36 4 1 0 0 0 0 36 5 1 0 0 0 0 36 11 1 0 0 0 0 37 18 1 0 0 0 0 38 19 2 0 0 0 0 21 39 1 6 0 0 0 23 40 1 6 0 0 0 41 26 1 0 0 0 0 49 13 1 0 0 0 0 50 14 1 0 0 0 0 51 17 1 0 0 0 0 51 27 1 0 0 0 0 22 52 1 6 0 0 0 54 42 2 0 0 0 0 54 43 1 0 0 0 0 54 44 1 0 0 0 0 54 52 1 0 0 0 0 55 45 1 0 0 0 0 55 46 2 0 0 0 0 55 49 1 0 0 0 0 55 53 1 0 0 0 0 56 47 2 0 0 0 0 56 48 1 0 0 0 0 56 50 1 0 0 0 0 56 53 1 0 0 0 0 57 12 1 0 0 0 0 57 19 1 0 0 0 0 58 6 1 0 0 0 0 59 7 1 0 0 0 0 17 60 1 6 0 0 0 21 61 1 1 0 0 0 22 62 1 1 0 0 0 23 63 1 6 0 0 0 27 64 1 6 0 0 0 M CHG 1 36 1 M END > M2MDB001346 > M2MDB > [H]\C(C[N+](C)(C)C)=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])[C@]1([H])OP(=O)(O)O > InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1 > WAUPBDVHJXXZGW-HXPULJKESA-O > C28H48N8O17P3S > 893.71 > 893.207097376 > 19 > 82.50524056199812 > 0 > 9 > 1 > 0 > [(2E)-4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobut-2-en-1-yl]trimethylazanium > -1.19 > -7.5371138835888605 > -2.29 > 1 > 3 > -1 > 2.67788098844044 > 0.8251641022768954 > 4.792442182873214 > 370.61000000000007 > 212.9877000000001 > 23 > 0 > 4.74e+00 g/l > [(2E)-4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-oxobut-2-en-1-yl]trimethylazanium > 0 > ECMDB20539 > Crotonobetainyl-CoA $$$$