Mrv1652309042000322D 68 70 0 0 1 0 999 V2000 35.1552 -5.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1552 -6.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0972 -4.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0391 -5.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0391 -6.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0972 -7.1521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1208 -5.1845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4816 -6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1208 -6.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0972 -4.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6664 -9.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4171 -9.1173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0311 -8.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0418 -7.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0847 -8.2401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.6592 -10.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3728 -10.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0232 -7.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8486 -7.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2947 -9.7003 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.2947 -8.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3985 -10.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9032 -10.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9244 -6.8618 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9244 -5.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9723 -7.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5329 -7.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0481 -6.8898 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.0481 -6.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0959 -7.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6566 -7.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2291 -6.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9410 -7.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6580 -6.9168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3699 -7.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0869 -6.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7989 -7.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5159 -6.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2277 -7.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9447 -6.9431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6617 -7.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3787 -6.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1831 -7.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1759 -7.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2366 -8.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5187 -6.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3861 -6.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3649 -8.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5121 -7.3161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.0832 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7976 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7976 -6.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3687 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2241 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9385 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6530 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3674 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0819 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7964 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5109 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2253 -7.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9398 -6.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 12 11 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 49 51 1 0 0 0 0 53 50 1 0 0 0 0 54 53 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 2 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 54 68 1 0 0 0 0 M END > CDB005305 > CDB > [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\CCCCCC)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=C1N=CN=C2N > InChI=1S/C39H68N7O17P3S/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/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32?,33+,34+,38-/m1/s1 > HEJOXXLSCAQQGQ-HHFSZNSTSA-N > C39H68N7O17P3S > 1031.98 > 1031.360524011 > 17 > 135 > 102.64242484980534 > 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-[(11E)-octadec-11-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.83 > 1.1255250521853757 > -3.06 > 1 > 3 > -4 > 1.9001207347761868 > 0.820978781339821 > 4.006053268556904 > 363.6299999999999 > 246.96650000000002 > 35 > 0 > 9.04e-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-[(11E)-octadec-11-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > CDB005305 > cis-Vaccenoyl-CoA $$$$