Mrv1572004261620122D 90 92 0 0 1 0 999 V2000 1.5749 13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9823 19.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 17.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 14.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 14.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 13.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 14.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 16.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 16.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 16.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 16.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 16.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 16.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 16.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 15.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 14.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 16.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 17.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 18.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 18.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5450 20.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8243 18.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2856 18.5959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7120 16.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7175 19.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1788 19.5879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3718 19.4163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8554 19.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3849 19.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9638 19.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 18.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5913 18.8734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5698 18.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1386 19.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 15.2959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 17.7709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2987 20.3701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.8776 20.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6313 18.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4118 18.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 16.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 13.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5144 20.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 19.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 19.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2291 18.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7192 20.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1895 19.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 18.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5547 17.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1258 18.8978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3008 17.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 18.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 18.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0393 18.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7587 19.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4277 17.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9741 19.7134 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 18.1834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.7133 18.1834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 13.6459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 14.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 15.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 14.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 12.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 12.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 13.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 14.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 16.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 15.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 17.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 17.3584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 16.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 15.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 15.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5937 19.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6596 20.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9849 18.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 18.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0406 19.5653 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 2 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 32 28 1 1 0 0 0 33 24 1 0 0 0 0 34 23 1 0 0 0 0 37 32 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 2 1 0 0 0 0 43 3 1 0 0 0 0 43 29 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 26 1 4 0 0 0 45 33 2 0 0 0 0 46 25 1 4 0 0 0 46 41 2 0 0 0 0 47 30 2 0 0 0 0 47 39 1 0 0 0 0 48 30 1 0 0 0 0 48 40 2 0 0 0 0 49 31 2 0 0 0 0 49 35 1 0 0 0 0 50 31 1 0 0 0 0 50 40 1 0 0 0 0 42 50 1 1 0 0 0 51 33 1 0 0 0 0 52 34 2 0 0 0 0 36 53 1 6 0 0 0 54 38 1 0 0 0 0 55 41 1 0 0 0 0 63 28 1 0 0 0 0 64 29 1 0 0 0 0 65 32 1 0 0 0 0 65 42 1 0 0 0 0 37 66 1 1 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 66 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 63 1 0 0 0 0 69 67 1 0 0 0 0 70 61 1 0 0 0 0 70 62 2 0 0 0 0 70 64 1 0 0 0 0 70 67 1 0 0 0 0 71 27 1 0 0 0 0 71 34 1 0 0 0 0 72 5 1 0 0 0 0 73 6 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 82 20 1 0 0 0 0 83 21 1 0 0 0 0 84 22 1 0 0 0 0 85 23 1 0 0 0 0 32 86 1 6 0 0 0 36 87 1 1 0 0 0 37 88 1 1 0 0 0 89 38 1 0 0 0 0 42 90 1 6 0 0 0 M END > CHEM040390 > chemdb > [H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C([H])=C([H])C(=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/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14+,18-17+,21-20-,23-22+/t32-,36-,37-,38?,42-/m1/s1 > HTSMCTDWAPSBNO-KLFJWITMSA-N > C43H64N7O17P3S > 1076.0 > 1075.329225797 > 19 > 135 > 104.44771560165 > 0 > 9 > 0 > 0 > 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,4Z,7E,10E,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 4.04 > 0.562603261739932 > -4.25 > 1 > 3 > -4 > 1.8896829493063971 > 0.8194609168743625 > 6.4279220373898 > 370.61000000000007 > 273.09020000000015 > 33 > 0 > 6.07e-02 g/l > 4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(2E,4Z,7E,10E,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > 2,4,7,10,13,16,19-Docosaheptaenoyl-CoA $$$$