Mrv0541 02231219502D 72 74 0 0 1 0 999 V2000 28.9664 -9.0864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6890 -8.7550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2635 -9.7778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.6848 -9.6310 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.1723 -11.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1359 -9.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0784 -10.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5951 -10.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2421 -8.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0769 -8.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3012 -9.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9317 -9.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7472 -10.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4380 -9.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7797 -9.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6973 -10.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0217 -8.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3479 -10.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1959 -8.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0388 -8.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8044 -10.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1309 -12.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1309 -13.5993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6357 -12.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9213 -13.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6357 -14.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0339 -10.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8767 -9.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3895 -10.1522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9035 -10.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1737 -10.4086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3872 -11.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8420 -9.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3503 -12.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6124 -12.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3503 -13.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6357 -13.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8593 -9.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9213 -12.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1062 -9.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6125 -10.1578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1963 -9.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5225 -10.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2808 -9.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7022 -9.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4553 -9.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1236 -9.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8093 -8.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5624 -9.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1409 -9.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2306 -8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5450 -9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3879 -8.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9838 -8.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2981 -9.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7196 -9.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6521 -8.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4052 -8.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4901 -9.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0637 -11.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3954 -11.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8168 -11.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6423 -11.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2431 -9.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9016 -12.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9740 -11.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3280 -10.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6597 -11.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6548 -12.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3231 -12.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7445 -12.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0761 -12.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 1 0 0 0 7 30 1 0 0 0 0 8 33 1 0 0 0 0 14 40 1 0 0 0 0 41 16 1 6 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 56 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 39 1 0 0 0 0 25 37 1 0 0 0 0 25 39 2 0 0 0 0 26 37 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 65 1 0 0 0 0 63 66 1 0 0 0 0 64 67 2 0 0 0 0 65 69 2 0 0 0 0 67 68 1 0 0 0 0 68 71 1 0 0 0 0 69 70 1 0 0 0 0 70 72 1 0 0 0 0 71 72 2 0 0 0 0 M END > BMDB0003947 > bmdb > CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C44H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h8-9,11-12,14-15,17-18,31-33,37-39,43,54-55H,4-7,10,13,16,19-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t33-,37?,38+,39+,43-/m1/s1 > VPDGJOHYVQUGHC-PGGIITILSA-N > C44H72N7O17P3S > 1096.065 > 1095.391824139 > 17 > 110.36799292967817 > 0 > 9 > 0 > 0 > {[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 4.06 > 1.16901165036698 > -3.77 > 1 > 3 > -4 > 2.67877117985815 > 0.8252479627216065 > 4.946047024039826 > 363.6299999999999 > 273.3213 > 37 > 0 > 1.85e-01 g/l > [(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > BMDB0003947 > 8Z,11Z,14Z-eicosatrienoyl-CoA > (8Z,11Z,14Z)-Eicosatrienoyl-CoA; (8Z,11Z,14Z)-Eicosatrienoyl-Coenzyme A $$$$