Mrv0541 08131209082D 86 88 0 0 0 0 999 V2000 -16.4772 -2.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 5.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8871 4.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1917 -2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1917 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9062 -0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9062 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6206 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6206 1.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9062 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9062 2.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1917 2.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4772 2.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7628 2.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7628 3.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4772 4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4772 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7628 5.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0483 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3338 5.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6193 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6193 4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9049 3.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0470 5.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3325 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4759 3.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4759 2.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 5.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 4.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 5.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 5.8429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7615 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9049 2.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 3.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 6.2554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5463 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 5.2390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8619 3.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 4.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 5.4304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4746 4.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 2.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7615 4.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6181 5.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 2.5066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 3.5685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 4.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 4.9455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4759 5.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6193 2.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 6.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 6.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 4.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 7.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 8.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 8.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 5.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 4.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 4.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 3.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 5.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 4.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 5.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 7.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 5.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 7.9081 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 5.1285 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3312 4.4140 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -12.1904 2.3515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -19.3351 -0.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3351 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6206 2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1917 3.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0483 2.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0483 4.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1917 5.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7628 6.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3338 6.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9049 5.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 6.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 7.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 6.9103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 4.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 5.8050 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 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 27 26 1 0 0 0 0 32 28 1 6 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 6 0 0 0 51 33 1 0 0 0 0 52 34 2 0 0 0 0 36 53 1 1 0 0 0 38 54 1 1 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 66 37 1 0 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 8 1 0 0 0 0 73 9 1 0 0 0 0 74 11 1 0 0 0 0 75 12 1 0 0 0 0 76 14 1 0 0 0 0 77 15 1 0 0 0 0 78 17 1 0 0 0 0 79 18 1 0 0 0 0 80 20 1 0 0 0 0 81 21 1 0 0 0 0 32 82 1 1 0 0 0 36 83 1 6 0 0 0 84 37 1 0 0 0 0 38 85 1 1 0 0 0 42 86 1 1 0 0 0 M END > BMDB0006513 > bmdb > CCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)SCCN=C(O)CCN=C(O)[C@@](O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])C1([H])OP(O)(O)=O > InChI=1S/C43H68N7O17P3S/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/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37?,38+,42-/m1/s1 > QKBTYZDPVNTERQ-WNSCCQKFSA-N > C43H68N7O17P3S > 1080.023 > 1079.360524011 > 19 > 106.14572812492732 > 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)-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 4.11 > 0.7427367798248629 > -4.22 > 1 > 3 > -3 > 3.2294997609515055 > 0.8206479448749264 > 4.936195669791586 > 370.61000000000007 > 270.88030000000015 > 35 > 0 > 6.57e-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]-N-[2-({2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid > 0 > BMDB0006513 > Docosa-4,7,10,13,16-pentaenoyl CoA > (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-CoA; (4Z,7Z,10Z,13Z,16Z)-Docosapentaenoyl-coenzyme A; 4,7,10,13,16-Docosapentaenoyl coenzyme A; Docosa-4,7,10,13,16-pentaenoyl coenzyme A $$$$