Mrv1652305171803532D 79 81 0 0 0 0 999 V2000 -25.4193 4.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.0068 3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.4193 3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.2443 3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.6568 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.4818 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -27.8943 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.8943 3.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.1818 3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.7693 3.1872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -22.9443 3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5318 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9443 1.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7068 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2943 3.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -21.2943 1.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.7693 4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.9443 4.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.5318 5.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.7068 5.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2943 6.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4693 6.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0568 6.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4693 7.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0568 8.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4693 8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0568 9.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4693 10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.0568 11.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4693 11.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2943 11.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.0568 12.4753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -19.2318 12.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8193 13.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9943 13.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.5818 13.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9943 14.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.7568 13.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3443 14.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5193 14.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1068 15.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5193 16.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2818 15.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8693 14.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8693 16.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1548 15.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5838 16.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4568 16.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6318 16.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2193 17.4766 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.5048 17.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8068 18.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9818 18.1911 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.9818 17.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1568 18.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7443 18.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9193 18.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4344 19.5730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6497 19.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6497 18.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 18.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4344 18.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6893 17.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4963 17.2820 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.6678 18.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 19.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 19.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 20.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 20.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 20.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5954 21.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 21.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6392 22.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 21.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 21.9449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9338 17.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9818 19.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3247 16.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3032 17.1105 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 2 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 14 16 2 0 0 0 0 17 9 1 4 0 0 0 17 18 2 0 0 0 0 19 18 1 4 0 0 0 19 20 2 0 0 0 0 21 20 1 4 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 23 1 4 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 4 0 0 0 28 29 2 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 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 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 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 59 66 1 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 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 62 57 1 0 0 0 0 70 66 1 0 0 0 0 74 69 1 0 0 0 0 76 50 1 0 0 0 0 77 53 1 0 0 0 0 78 64 1 0 0 0 0 79 64 1 0 0 0 0 M END > CHEM040971 > 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)C=CCCC=CCC=CC=CC=CC(SCC(N)C(O)=O)C(O)CCCC(O)=O > InChI=1S/C44H67N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12-13,16,18,26-31,36-38,42,53,58-59H,3,9,11,14-15,17,19-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65) > KBFUWUDFICVJDA-UHFFFAOYSA-N > C44H67N8O22P3S2 > 1217.1 > 1216.302419171 > 23 > 146 > 118.64223796941249 > 0 > 13 > 0 > 0 > 6-[(2-amino-2-carboxyethyl)sulfanyl]-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-hydroxy-20-oxoicosa-7,9,11,14,18-pentaenoic acid > 1.43 > -3.5066312912867774 > -3.94 > 1 > 3 > -5 > 1.7887396656075607 > 0.8087487076012807 > 9.130299723305829 > 484.48 > 289.9427000000001 > 38 > 0 > 1.39e-01 g/l > 6-[(2-amino-2-carboxyethyl)sulfanyl]-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-hydroxy-20-oxoicosa-7,9,11,14,18-pentaenoic acid > 0 > 18E-20-Oxo-20-CoA-LTE4 $$$$