Mrv1652310011601202D 90 92 0 0 1 0 999 V2000 -20.0579 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1810 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0579 -3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7724 -2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7724 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0579 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0579 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6290 1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 2.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 -0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7711 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3409 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6264 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4843 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1988 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0554 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6277 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 -4.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 -1.1967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4830 -1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0606 -5.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1975 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -2.5242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7685 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -6.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7698 -1.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9119 -1.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -5.5616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -4.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -4.2699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -3.2779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0554 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6277 -2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -1.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -2.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1975 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -0.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 -1.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -2.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -0.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -0.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -0.1348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -1.1197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -1.1197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.9132 -1.5322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -21.4869 -3.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.4869 -1.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7724 -0.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 0.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 -0.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2001 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3435 2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9145 3.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4856 3.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0567 2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 0.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3422 -0.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -1.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -2.5674 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 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 2 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 55 38 1 0 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 39 68 1 6 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 5 1 0 0 0 0 75 6 1 0 0 0 0 76 8 1 0 0 0 0 77 9 1 0 0 0 0 78 11 1 0 0 0 0 79 12 1 0 0 0 0 80 14 1 0 0 0 0 81 15 1 0 0 0 0 82 17 1 0 0 0 0 83 18 1 0 0 0 0 84 20 1 0 0 0 0 85 21 1 0 0 0 0 34 86 1 1 0 0 0 87 38 1 0 0 0 0 39 88 1 6 0 0 0 40 89 1 6 0 0 0 44 90 1 1 0 0 0 M END > BMDB0006243 > bmdb > [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=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)[C@]1([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)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38?,39-,40+,44-/m1/s1 > KRIFZIRXAAITHR-NMSCCSIGSA-N > C45H70N7O17P3S > 1106.07 > 1105.37617599 > 19 > 143 > 108.81071574968874 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3S,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-[(6Z,9Z,12Z,15Z,18Z,21Z)-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,3S,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-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > BMDB0006243 > Tetracosahexaenoyl CoA > (6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA; (6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-Coenzyme A; Tetracosahexaenoyl coenzyme A $$$$