Mrv1652310011601222D 86 88 0 0 1 0 999 V2000 -16.2571 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8551 5.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 4.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7972 -5.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5272 -4.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0672 -4.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7972 -3.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3373 -2.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0672 -2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2571 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9871 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5272 -0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3373 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8774 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6073 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7972 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5272 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7170 1.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1769 1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4470 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9069 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1769 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6368 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8267 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5567 -0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5060 2.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2360 3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3963 1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6664 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 8.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 5.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 6.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 8.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 8.7469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3161 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7465 -0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 7.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 9.3919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4048 9.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3456 4.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6123 6.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 7.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1558 4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 8.5817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0756 5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 6.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5862 1.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4258 3.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 5.9015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 6.7636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 8.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 8.2317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8562 2.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2064 -1.0755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 9.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 3.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6959 4.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 10.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 11.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 11.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 8.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 6.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 6.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 6.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 7.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 5.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 8.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 10.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 7.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 10.9226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 7.6555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.7254 6.7201 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.4765 0.3277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -18.1474 -2.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6073 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4470 -1.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2571 0.3277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6875 -0.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1474 1.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0672 2.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4470 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 9.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 10.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 8.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8857 4.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 9.0885 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 1 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 2 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 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 6 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 6 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 74 8 1 0 0 0 0 75 9 1 0 0 0 0 76 11 1 0 0 0 0 77 12 1 0 0 0 0 78 14 1 0 0 0 0 79 15 1 0 0 0 0 80 17 1 0 0 0 0 81 18 1 0 0 0 0 34 82 1 1 0 0 0 38 83 1 6 0 0 0 84 39 1 0 0 0 0 40 85 1 6 0 0 0 44 86 1 1 0 0 0 M END > BMDB0006516 > bmdb > [H]\C(CCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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/C45H74N7O17P3S/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/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39?,40+,44-/m1/s1 > OKOXEYTYHDPTEW-NFBLCGFVSA-N > C45H74N7O17P3S > 1110.1 > 1109.407476119 > 19 > 147 > 112.14642357965403 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,4R,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-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 4.56 > 2.969442779639569 > -4.39 > 1 > 3 > -4 > 1.8864429258961048 > 0.819156882648989 > 6.431293194740966 > 370.61000000000007 > 278.96570000000014 > 38 > 0 > 4.57e-02 g/l > (2R)-4-[({[(2R,4R,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-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > BMDB0006516 > Tetracosatetraenoyl CoA > (9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-CoA; (9Z,12Z,15Z,18Z)-Tetracosatetraenoyl-Coenzyme A; etracosatetraenoate; etracosatetraenoatel CoA; etracosatetraenoatel Coenzyme A; etracosatetraenoic acid; Tetracosatetraenoate; Tetracosatetraenoatel coenzyme A; Tetracosatetraenoic acid; Tetracosatetraenoyl coenzyme A $$$$