Mrv1572004271600422D 97 99 0 0 1 0 999 V2000 7.2356 5.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 5.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6461 15.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2336 14.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4711 15.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 14.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8836 14.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 14.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7086 14.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 13.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1211 15.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4211 16.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 12.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5961 16.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9461 15.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8336 17.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 9.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 8.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 8.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 9.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 11.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 0.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1211 16.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 4.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2890 -3.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 11.9621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7086 17.6779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1836 16.2490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5211 -0.1839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3586 16.2490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7586 9.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6586 17.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 10.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2588 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 -1.4896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1856 -0.9376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9336 6.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5944 -3.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 -2.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 6.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5131 -1.0771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8836 17.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 5.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1211 18.3924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4149 -3.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 8.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9336 7.6753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1094 -3.7270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -2.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5944 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2668 -1.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2336 11.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5961 15.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 9.8187 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.0711 18.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0711 16.9634 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.2336 10.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 -2.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 6.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 6.9608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.4711 16.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4711 18.3924 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4397 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 -1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 2.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 1.5470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 2.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 3.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 4.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 -0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -1.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 2.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.4960 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 1.9595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 3.3885 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 9.8187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9461 16.9634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2336 16.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8836 16.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 15.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4711 14.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 14.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1211 14.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7086 16.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3586 14.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5836 11.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2961 16.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7711 16.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7711 15.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -1.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 -0.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 6.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 -1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 27 13 1 0 0 0 0 27 21 1 0 0 0 0 28 23 1 0 0 0 0 29 14 1 0 0 0 0 30 22 1 1 0 0 0 31 15 1 0 0 0 0 31 29 1 0 0 0 0 32 17 1 0 0 0 0 33 16 1 0 0 0 0 34 21 1 0 0 0 0 37 30 1 0 0 0 0 37 36 1 0 0 0 0 39 35 2 0 0 0 0 40 35 1 0 0 0 0 41 38 1 0 0 0 0 42 36 1 0 0 0 0 43 28 1 0 0 0 0 44 1 1 0 0 0 0 44 2 1 0 0 0 0 44 24 1 0 0 0 0 44 38 1 0 0 0 0 28 45 1 1 0 0 0 46 39 1 0 0 0 0 47 19 1 4 0 0 0 47 32 2 0 0 0 0 48 18 1 4 0 0 0 48 41 2 0 0 0 0 49 25 2 0 0 0 0 49 39 1 0 0 0 0 50 25 1 0 0 0 0 50 40 2 0 0 0 0 51 26 2 0 0 0 0 51 35 1 0 0 0 0 52 26 1 0 0 0 0 52 40 1 0 0 0 0 42 52 1 1 0 0 0 27 53 1 6 0 0 0 29 54 1 1 0 0 0 55 32 1 0 0 0 0 56 33 2 0 0 0 0 57 33 1 0 0 0 0 58 34 2 0 0 0 0 36 59 1 1 0 0 0 60 38 1 0 0 0 0 61 41 1 0 0 0 0 62 43 2 0 0 0 0 63 43 1 0 0 0 0 71 22 1 0 0 0 0 72 24 1 0 0 0 0 73 30 1 0 0 0 0 73 42 1 0 0 0 0 37 74 1 6 0 0 0 76 64 1 0 0 0 0 76 65 1 0 0 0 0 76 66 2 0 0 0 0 76 74 1 0 0 0 0 77 67 1 0 0 0 0 77 68 2 0 0 0 0 77 71 1 0 0 0 0 77 75 1 0 0 0 0 78 69 1 0 0 0 0 78 70 2 0 0 0 0 78 72 1 0 0 0 0 78 75 1 0 0 0 0 79 20 1 0 0 0 0 79 34 1 0 0 0 0 80 23 1 0 0 0 0 31 80 1 6 0 0 0 81 3 1 0 0 0 0 82 5 1 0 0 0 0 83 6 1 0 0 0 0 84 7 1 0 0 0 0 85 8 1 0 0 0 0 86 9 1 0 0 0 0 87 11 1 0 0 0 0 88 15 1 0 0 0 0 27 89 1 6 0 0 0 28 90 1 1 0 0 0 29 91 1 1 0 0 0 30 92 1 6 0 0 0 31 93 1 6 0 0 0 36 94 1 6 0 0 0 37 95 1 6 0 0 0 96 38 1 0 0 0 0 42 97 1 6 0 0 0 M CHG 4 55 -1 57 -1 61 -1 63 -1 M END > CHEM040966 > chemdb > [H]\C(CC[C@@]([H])(O)CC(=O)SCCN=C([O-])CCN=C([O-])C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])OP(O)(O)=O)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(SC[C@@]([H])(N)C([O-])=O)[C@@]([H])(O)CCCC([O-])=O > InChI=1S/C44H69N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-31,36-38,42,53-54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/p-4/b5-3-,8-6-,9-7-,15-11+/t27-,28-,29+,30-,31-,36+,37+,38?,42-/m1/s1 > LTGUFAUPEHDXRQ-CPUJWCLISA-J > C44H65N8O23P3S2 > 1231.08 > 1230.283878047 > 26 > 145 > 117.54535399958843 > 0 > 10 > -4 > 0 > (5S,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulfanyl}-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoate > 1.82 > 0.12684375233333173 > -2.86 > 1 > 3 > -5 > 1.8928318711433376 > 0.8197580429930849 > 523.0100000000001 > 334.18309999999985 > 39 > 0 > 1.80e+00 g/l > (5S,6R,7E,9Z,11Z,14Z,18R)-6-{[(2S)-2-amino-2-carboxylatoethyl]sulfanyl}-20-[(2-{[3-({4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene}amino)-1-oxidopropylidene]amino}ethyl)sulfanyl]-5,18-dihydroxy-20-oxoicosa-7,9,11,14-tetraenoate > 0 > 18(R)-Hydroxy-20-oxo-20-CoA-LTE4 $$$$