Mrv1652305171807302D 73 75 0 0 0 0 999 V2000 -21.9045 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.6190 1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3334 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.3334 0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0479 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0479 -0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.7624 -1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.3334 -1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.6190 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9045 2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.9045 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1900 4.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1900 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4755 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4755 6.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1900 6.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.7611 6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0466 6.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0466 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3321 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6177 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9032 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1887 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4742 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4742 4.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7598 5.3851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.0453 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3308 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6164 4.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9019 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9019 6.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1874 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4729 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7585 4.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0440 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0440 6.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3295 4.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3295 4.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6151 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2026 4.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0276 6.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 5.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 5.7976 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 5.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 6.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 5.7976 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 5.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 5.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 5.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 5.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 4.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 3.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 4.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 4.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 4.2676 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 5.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 4.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 4.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 5.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 6.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 7.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 7.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 6.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 6.1784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 6.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 6.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 3.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 4.5225 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 2 1 4 0 0 0 9 10 2 0 0 0 0 11 10 1 4 0 0 0 11 12 2 0 0 0 0 13 12 1 4 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 17 1 4 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 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 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 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 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 53 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 56 51 1 0 0 0 0 64 60 1 0 0 0 0 68 63 1 0 0 0 0 70 44 1 0 0 0 0 71 47 1 0 0 0 0 72 58 1 0 0 0 0 73 58 1 0 0 0 0 M END > CHEM040979 > chemdb > CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O > InChI=1S/C41H64N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-10,14-15,25-29,34-36,40,49-50,55-56H,3,5,11-13,16-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60) > WLWKYZHFLKRKEU-UHFFFAOYSA-N > C41H64N7O21P3S > 1115.97 > 1115.308884277 > 21 > 137 > 110.23462202577811 > 0 > 12 > 0 > 0 > 20-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid > 1.26 > -2.853016659385076 > -3.50 > 1 > 3 > -5 > 1.8994073122496076 > 0.8209139503798322 > 3.931618658359834 > 441.39 > 264.2147 > 35 > 0 > 3.56e-01 g/l > 20-({2-[3-(3-{[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid > 0 > 20-CoA-20-oxo-leukotriene B4 $$$$