Mrv1652310011601222D 80 82 0 0 1 0 999 V2000 -19.3435 -0.2947 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 -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 2 0 0 0 0 0 0 0 0 0 0.7009 -1.1967 0.0000 C 0 0 0 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 -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 1 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 23 22 1 0 0 0 0 28 24 1 6 0 0 0 29 20 1 0 0 0 0 30 19 1 0 0 0 0 33 28 1 0 0 0 0 33 32 1 0 0 0 0 35 31 2 0 0 0 0 36 31 1 0 0 0 0 37 34 1 0 0 0 0 38 32 1 0 0 0 0 39 2 1 0 0 0 0 39 3 1 0 0 0 0 39 25 1 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 22 1 4 0 0 0 41 29 2 0 0 0 0 42 21 1 4 0 0 0 42 37 2 0 0 0 0 43 26 2 0 0 0 0 43 35 1 0 0 0 0 44 26 1 0 0 0 0 44 36 2 0 0 0 0 45 27 2 0 0 0 0 45 31 1 0 0 0 0 46 27 1 0 0 0 0 46 36 1 0 0 0 0 38 46 1 6 0 0 0 47 29 1 0 0 0 0 48 30 2 0 0 0 0 32 49 1 1 0 0 0 34 50 1 6 0 0 0 51 37 1 0 0 0 0 59 24 1 0 0 0 0 60 25 1 0 0 0 0 61 28 1 0 0 0 0 61 38 1 0 0 0 0 62 33 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 62 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 59 1 0 0 0 0 65 63 1 0 0 0 0 66 57 1 0 0 0 0 66 58 2 0 0 0 0 66 60 1 0 0 0 0 66 63 1 0 0 0 0 67 23 1 0 0 0 0 67 30 1 0 0 0 0 68 5 1 0 0 0 0 69 6 1 0 0 0 0 70 8 1 0 0 0 0 71 9 1 0 0 0 0 72 11 1 0 0 0 0 73 12 1 0 0 0 0 74 14 1 0 0 0 0 75 15 1 0 0 0 0 28 76 1 1 0 0 0 32 77 1 6 0 0 0 78 33 1 0 0 0 0 34 79 1 6 0 0 0 38 80 1 1 0 0 0 M END > BMDB0006519 > bmdb > [H]\C(CC)=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)C1([H])OP(O)(O)=O > InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33?,34+,38-/m1/s1 > DDHCSALWDPRVCN-QTDMWYEDSA-N > C39H62N7O17P3S > 1025.94 > 1025.313575732 > 19 > 129 > 99.23538533486621 > 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 3.13 > 0.30191840718346 > -3.55 > 1 > 3 > -4 > 1.8864567874571283 > 0.819158175416657 > 6.4373251242686065 > 370.61000000000007 > 251.35970000000012 > 32 > 0 > 2.87e-01 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0 > BMDB0006519 > Stearidonoyl CoA > (6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA; (6Z,9Z,12Z,15Z)-Octadecatetraenoyl-Coenzyme A; Stearidonoyl coenzyme A; Stearidonoyl-CoA; Stearidonoyl-Coenzyme A; Stearidonyl coenzyme A $$$$