Mrv1652305221921262D 78 80 0 0 1 0 999 V2000 -3.0647 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 10.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 10.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 8.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 8.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 9.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 10.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 10.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 11.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 11.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 12.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 12.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 13.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 14.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 15.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 15.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 16.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 16.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 23.9547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9784 23.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 17.9021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 22.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8068 24.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 24.7123 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 6 5 2 0 0 0 0 6 7 1 4 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 4 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 4 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 4 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 4 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 21 22 1 4 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 34 30 1 1 0 0 0 35 26 1 0 0 0 0 36 25 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 31 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 28 1 4 0 0 0 47 35 2 0 0 0 0 48 27 1 4 0 0 0 48 43 2 0 0 0 0 49 32 2 0 0 0 0 49 41 1 0 0 0 0 50 32 1 0 0 0 0 50 42 2 0 0 0 0 51 33 2 0 0 0 0 51 37 1 0 0 0 0 52 33 1 0 0 0 0 52 42 1 0 0 0 0 44 52 1 1 0 0 0 53 35 1 0 0 0 0 54 36 2 0 0 0 0 38 55 1 1 0 0 0 40 56 1 6 0 0 0 57 43 1 0 0 0 0 65 30 1 0 0 0 0 66 31 1 0 0 0 0 67 34 1 0 0 0 0 67 44 1 0 0 0 0 68 39 1 0 0 0 0 70 58 1 0 0 0 0 70 59 1 0 0 0 0 70 60 2 0 0 0 0 70 68 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 65 1 0 0 0 0 71 69 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 66 1 0 0 0 0 72 69 1 0 0 0 0 73 29 1 0 0 0 0 73 36 1 0 0 0 0 34 74 1 6 0 0 0 38 75 1 6 0 0 0 76 39 1 0 0 0 0 40 77 1 6 0 0 0 44 78 1 6 0 0 0 M END > FDB023856 > foodb > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CCCCC=CCC=CCC=CCC=CCC=CCC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)C1([H])OP(O)(O)=O > InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38+,39?,40+,44-/m1/s1 > KRIFZIRXAAITHR-LIEWTTMESA-N > C45H70N7O17P3S > 1106.06 > 1105.376174075 > 19 > 143 > 110.44785437800353 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,4S,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-(tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 4.44 > 2.2454870838501257 > -4.37 > 1 > 3 > -4 > 1.8864567874571283 > 0.819158175416657 > 6.4373251242686065 > 370.61000000000007 > 281.1989000000001 > 36 > 0 > 4.72e-02 g/l > (2R)-4-[({[(2R,4S,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-(tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 0 > FDB023856 > Tetracosahexaenoyl-CoA $$$$