Mrv1652309042000402D 74 76 0 0 0 0 999 V2000 8.5512 0.9825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8839 1.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 0.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2164 0.9825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4713 0.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7813 -0.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -3.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 -3.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -2.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -0.9960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -0.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 0.2416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3096 0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 0.6541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 0.6541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -0.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 -1.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -1.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -1.2946 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3359 1.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6714 1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6635 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9491 -0.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4920 1.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3780 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3780 -0.1395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0924 1.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -3.0585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -4.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 -3.4710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4063 -4.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2642 -3.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9787 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4076 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1221 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1222 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4079 -4.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6933 -4.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9789 -4.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2643 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5510 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5510 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8364 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8364 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9800 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9800 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2655 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2655 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 13 10 1 0 0 0 0 10 9 1 0 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 32 25 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 54 52 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 69 67 1 0 0 0 0 70 68 1 0 0 0 0 61 69 1 0 0 0 0 62 70 1 0 0 0 0 72 71 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 67 73 1 0 0 0 0 68 74 1 0 0 0 0 M END > FDB112400 > foodb > CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 > InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34-,38-,39-,40+,44-/m1/s1 > QIBKBVRVOFIKLN-YSOWJFSKSA-N > C45H82N7O18P3S > 1134.155 > 1133.464989081 > 18 > 156 > 120.02635472564168 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 3.72 > 2.9240476318520456 > -3.82 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 383.8599999999999 > 274.9714 > 42 > 0 > 1.71e-01 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > FDB112400 > 3-Hydroxytetracosanoyl-CoA $$$$