Mrv0541 05091314092D 74 76 0 0 0 0 999 V2000 -3.4219 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3051 21.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 21.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 20.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 20.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 19.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 19.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 18.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 17.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 18.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 17.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 17.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 18.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 19.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 19.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 20.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 21.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 21.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 21.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5387 21.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1803 20.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3572 21.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 21.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3132 25.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6184 22.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7729 27.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2721 28.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 22.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0831 26.1462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7687 21.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 21.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6051 28.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4161 26.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7754 25.6975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3618 20.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4018 28.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3923 27.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5918 20.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1198 26.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4901 21.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6146 29.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 21.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9502 21.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9857 28.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9762 27.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9128 28.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5685 27.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 23.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 20.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2132 26.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0034 20.3674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4635 19.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6779 25.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5778 23.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4364 23.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7113 23.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1186 25.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3316 23.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7017 23.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1849 25.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3884 22.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2959 26.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8194 24.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6450 24.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1279 24.4238 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4149 24.7386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 23.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 21.4788 0.0000 S 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 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 33 23 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 6 0 0 0 35 24 1 0 0 0 0 36 28 1 0 0 0 0 39 34 1 0 0 0 0 39 38 1 0 0 0 0 41 37 2 0 0 0 0 42 37 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 2 1 0 0 0 0 45 3 1 0 0 0 0 45 30 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 26 1 4 0 0 0 47 35 2 0 0 0 0 48 25 1 4 0 0 0 48 43 2 0 0 0 0 49 31 2 0 0 0 0 49 41 1 0 0 0 0 50 31 1 0 0 0 0 50 42 2 0 0 0 0 51 32 2 0 0 0 0 51 37 1 0 0 0 0 52 32 1 0 0 0 0 52 42 1 0 0 0 0 44 52 1 6 0 0 0 53 33 2 0 0 0 0 54 35 1 0 0 0 0 55 36 2 0 0 0 0 38 56 1 6 0 0 0 40 57 1 1 0 0 0 58 43 1 0 0 0 0 66 29 1 0 0 0 0 67 30 1 0 0 0 0 68 34 1 0 0 0 0 68 44 1 0 0 0 0 39 69 1 6 0 0 0 71 59 1 0 0 0 0 71 60 1 0 0 0 0 71 61 2 0 0 0 0 71 69 1 0 0 0 0 72 62 1 0 0 0 0 72 63 2 0 0 0 0 72 66 1 0 0 0 0 72 70 1 0 0 0 0 73 64 1 0 0 0 0 73 65 2 0 0 0 0 73 67 1 0 0 0 0 73 70 1 0 0 0 0 74 27 1 0 0 0 0 74 36 1 0 0 0 0 M END > HMDB0060226 > hmdb > CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12 > InChI=1S/C45H72N7O18P3S/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/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t34-,38+,39+,40-,44-/m0/s1 > HPMVBGKWFWCZAY-JDTXFHFDSA-N > C45H72N7O18P3S > 1124.076 > 1123.386738761 > 20 > 112.2379559414755 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2S,3S,4R,5S)-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-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 4.03 > 3.6357932689874533 > -4.23 > 1 > 3 > -3 > 1.9033632265301454 > 0.8207238139028656 > 4.792622677735213 > 387.68000000000006 > 279.65890000000013 > 38 > 0 > 6.57e-02 g/l > (2R)-4-[({[(2S,3S,4R,5S)-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-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid > 0 > HMDB0060226 > 3-Oxo-tetracosa-12,15,18,21-all-cis-tetraenoyl-CoA $$$$