Mrv0541 02231218522D 56 58 0 0 1 0 999 V2000 0.4201 3.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 1.6608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0169 3.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 0.8873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6007 2.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 3.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 2.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 4.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.8873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3141 0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 1.6726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7393 4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 3.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 0.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 3.9184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 5.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.3023 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 1.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.5222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 1.3663 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -0.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 2.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 -2.0495 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -3.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 -2.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -1.5941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -1.5941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 -2.0024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -1.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5451 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2557 -1.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9703 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2557 -0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9663 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6809 -1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 6 0 0 0 53 55 1 0 0 0 0 53 56 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 M END > FDB022374 > foodb > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O > InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19?,23+/m0/s1 > HJQWLHMLMCDAEL-NALABAGVSA-N > C25H40N7O20P3S > 883.606 > 883.126166981 > 20 > 76.26498116895064 > 0 > 11 > 0 > 0 > (2S)-4-{[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid > -0.77 > -7.879708468320005 > -2.39 > 1 > 3 > -5 > 1.8206133204911907 > 0.8238529368508805 > 4.955026978072297 > 421.1599999999999 > 184.43950000000007 > 23 > 0 > 3.59e+00 g/l > (2S)-4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-hydroxy-4-oxobutanoic acid > 0 > FDB022374 > Malyl-CoA $$$$