Mrv1652305171806572D 64 66 0 0 0 0 999 V2000 -22.5490 9.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8345 9.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8345 8.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1201 7.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1201 7.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4056 6.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4056 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6911 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9767 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2622 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5477 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8332 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8332 4.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1188 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4043 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4043 4.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6898 5.8267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.9754 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2609 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5464 5.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8320 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8320 6.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1175 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4030 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6885 5.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9741 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9741 6.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2596 5.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2596 4.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1326 5.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9576 6.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 6.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1162 5.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 6.2392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 5.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 6.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 6.2392 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 5.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 5.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 6.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 6.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 4.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 4.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 5.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 4.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 4.7091 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 5.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 5.6354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 5.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 5.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 6.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 6.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 7.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 7.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 7.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 6.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 6.6199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 6.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 6.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 3.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 44 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 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 47 42 1 0 0 0 0 55 51 1 0 0 0 0 59 54 1 0 0 0 0 61 35 1 0 0 0 0 62 38 1 0 0 0 0 63 49 1 0 0 0 0 64 49 1 0 0 0 0 M END > CHEM040909 > chemdb > CCCCCC=CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h8-9,21-24,28-30,34,43,46-47H,4-7,10-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51) > ZQDIAQJHDIPXDI-UHFFFAOYSA-N > C35H60N7O18P3S > 991.88 > 991.292840288 > 18 > 124 > 96.25077341762355 > 0 > 10 > 0 > 0 > {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetradec-8-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 1.20 > -1.8835606748146279 > -2.66 > 1 > 3 > -4 > 1.900120734776186 > 0.8209787813398175 > 4.006053268556904 > 383.85999999999996 > 230.078 > 31 > 0 > 2.16e+00 g/l > [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxytetradec-8-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid > 0 > (3S)-3-Hydroxy-cis-8-tetradecenoyl-CoA $$$$