Mrv1652309151720252D 73 75 0 0 1 0 999 V2000 17.7687 -10.9937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1012 -10.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5138 -11.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4338 -10.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6888 -11.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9987 -12.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0231 -15.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7657 -15.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3085 -15.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5941 -15.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8795 -15.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3369 -13.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5941 -14.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3369 -12.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9080 -12.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6224 -12.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0513 -11.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9244 -10.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3369 -11.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 -10.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6224 -11.7346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9080 -11.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7657 -11.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4157 -11.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0657 -11.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 -10.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 -12.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2407 -10.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2407 -12.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5907 -11.3221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.2407 -11.3221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.6493 -10.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2038 -12.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3788 -13.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0288 -13.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2038 -13.2708 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2038 -14.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5533 -10.7388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1666 -11.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8888 -9.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8810 -10.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1666 -12.1158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7094 -10.0713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5954 -11.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8810 -12.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5954 -12.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3098 -10.8782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7657 -16.2722 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4802 -17.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4802 -16.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1947 -16.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9093 -16.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6237 -16.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3381 -16.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0526 -16.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7670 -16.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7682 -16.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4826 -16.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1970 -16.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1970 -15.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4825 -15.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7680 -15.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0536 -15.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3390 -15.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6246 -15.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9100 -15.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1956 -15.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4814 -16.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1960 -16.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9104 -16.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6248 -16.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3393 -16.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0537 -16.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 8 48 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 56 68 1 0 0 0 0 73 57 1 0 0 0 0 M END > CHEM041782 > chemdb > CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/t34-,38-,39-,40+,44-/m1/s1 > QHZAQVTVYPHLKK-YVBAAGQKSA-N > C45H80N7O17P3S > 1116.15 > 1115.454426312 > 17 > 153 > 116.92633330166188 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(15Z)-tetracos-15-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 4.33 > 3.7929370421853768 > -4.07 > 1 > 3 > -4 > 1.9001207347761846 > 0.8209787813398228 > 4.006053268556904 > 363.6299999999999 > 274.5725 > 41 > 0 > 9.58e-02 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(15Z)-tetracos-15-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > (Z)-15-tetracosenoyl-CoA $$$$