Mrv1652308111923032D 68 70 0 0 1 0 999 V2000 30.1517 -9.1181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4843 -8.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8968 -9.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8168 -9.1181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0718 -9.9027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3817 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4060 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1488 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6915 -13.5716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9771 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2626 -13.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7199 -11.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9771 -12.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7199 -11.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2910 -11.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0054 -10.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4344 -9.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3074 -8.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7199 -9.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1324 -8.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0054 -9.8590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2909 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1488 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7988 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4488 -9.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9738 -8.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9738 -10.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6238 -8.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6238 -10.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9738 -9.4465 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.6238 -9.4465 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.0322 -8.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5868 -10.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7618 -11.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4118 -11.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5868 -11.3952 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.5868 -12.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9363 -8.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5495 -9.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2719 -8.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2639 -9.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5495 -10.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0924 -8.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9784 -9.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 -10.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9784 -10.2401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6928 -9.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8633 -13.1591 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.5778 -14.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5778 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2922 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0067 -14.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0067 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7212 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4356 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1501 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8645 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2935 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4368 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7224 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8656 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1513 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2946 -13.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5802 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0090 -13.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7235 -13.1591 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 8 48 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 53 1 0 0 0 0 53 52 2 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 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 62 61 1 0 0 0 0 60 62 1 0 0 0 0 64 63 1 0 0 0 0 61 64 1 0 0 0 0 66 65 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 63 66 1 0 0 0 0 M END > YMDB00477 > YMDB > CCCCCCCCCCCCCCCC(=O)CC(=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/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1 > LGOGWHDPDVAUNY-LFZQUHGESA-N > C39H68N7O18P3S > 1047.98 > 1047.355438633 > 18 > 136 > 105.18059570698261 > 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-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.43 > 0.8201633471920691 > -2.81 > 1 > 3 > -4 > 1.9001207324090053 > 0.8209787811249569 > 4.006052989892673 > 380.6999999999999 > 246.5431 > 36 > 0 > 1.61e+00 g/l > 3-oxooctadecanoyl-coa > 0 > YMDB00477 > 3-oxooctadecanoyl-CoA > 3-Ketostearoyl-coa; 3-ketostearoyl-coenzyme A; 3-oxooctadecanoyl-coenzyme A; 3-Oxostearoyl-CoA; 3-Oxostearoyl-Coenzyme A; beta-Ketostearoyl-CoA; beta-Ketostearoyl-Coenzyme A $$$$