Mrv1572004271600432D 90 92 0 0 1 0 999 V2000 16.5993 18.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7743 17.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 19.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 19.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 20.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 19.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 21.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 19.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6145 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3290 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4711 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7566 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1881 17.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9013 17.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3595 20.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7189 20.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 18.6490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9605 20.7115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8987 18.6490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9026 18.2365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9000 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0246 20.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2083 18.5140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6563 17.9009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4724 18.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7783 21.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9384 20.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7579 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7958 19.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1868 18.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8645 22.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1856 18.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0434 18.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4457 20.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6058 19.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2709 21.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1314 19.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 21.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9000 17.4115 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3894 17.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 18.6490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3277 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0288 18.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4724 19.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7579 17.4115 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 21.6627 17.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.7668 15.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6016 15.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3467 18.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1717 17.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7428 18.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9178 17.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4737 18.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6158 18.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9889 19.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8278 17.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0447 17.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2147 16.5419 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.7592 17.8240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3303 17.8240 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0421 18.2365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 19.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 19.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 17.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 18.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 21.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 19.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 17.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 21.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 17.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 20.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 17.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9458 17.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5040 17.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4848 18.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4724 17.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6197 19.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 26 11 1 0 0 0 0 26 13 1 0 0 0 0 27 12 1 0 0 0 0 27 15 1 0 0 0 0 28 14 1 0 0 0 0 28 21 1 0 0 0 0 29 22 1 1 0 0 0 30 17 1 0 0 0 0 31 16 1 0 0 0 0 32 21 1 0 0 0 0 35 29 1 0 0 0 0 35 34 1 0 0 0 0 37 33 2 0 0 0 0 38 33 1 0 0 0 0 39 36 1 0 0 0 0 40 34 1 0 0 0 0 41 1 1 0 0 0 0 41 2 1 0 0 0 0 41 23 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 19 1 4 0 0 0 43 30 2 0 0 0 0 44 18 1 4 0 0 0 44 39 2 0 0 0 0 45 24 2 0 0 0 0 45 37 1 0 0 0 0 46 24 1 0 0 0 0 46 38 2 0 0 0 0 47 25 2 0 0 0 0 47 33 1 0 0 0 0 48 25 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 1 0 0 0 26 49 1 6 0 0 0 27 50 1 6 0 0 0 28 51 1 1 0 0 0 52 30 1 0 0 0 0 53 31 2 0 0 0 0 54 31 1 0 0 0 0 55 32 2 0 0 0 0 34 56 1 1 0 0 0 57 36 1 0 0 0 0 58 39 1 0 0 0 0 66 22 1 0 0 0 0 67 23 1 0 0 0 0 68 29 1 0 0 0 0 68 40 1 0 0 0 0 35 69 1 6 0 0 0 71 59 1 0 0 0 0 71 60 1 0 0 0 0 71 61 2 0 0 0 0 71 69 1 0 0 0 0 72 62 1 0 0 0 0 72 63 2 0 0 0 0 72 66 1 0 0 0 0 72 70 1 0 0 0 0 73 64 1 0 0 0 0 73 65 2 0 0 0 0 73 67 1 0 0 0 0 73 70 1 0 0 0 0 74 20 1 0 0 0 0 74 32 1 0 0 0 0 75 3 1 0 0 0 0 76 4 1 0 0 0 0 77 5 1 0 0 0 0 78 6 1 0 0 0 0 79 7 1 0 0 0 0 80 8 1 0 0 0 0 81 11 1 0 0 0 0 82 12 1 0 0 0 0 26 83 1 6 0 0 0 27 84 1 6 0 0 0 28 85 1 1 0 0 0 29 86 1 6 0 0 0 34 87 1 6 0 0 0 35 88 1 6 0 0 0 89 36 1 0 0 0 0 40 90 1 6 0 0 0 M CHG 4 52 -1 54 -1 58 -1 59 -1 M END > CHEM040978 > 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])(O)C(\[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/[H])[C@]([H])(O)CCCC([O-])=O > InChI=1S/C41H64N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-29,34-36,40,49-51,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/p-4/b4-3+,8-5+,11-6-,12-7-/t26-,27+,28+,29-,34+,35+,36?,40-/m1/s1 > JFQGNCZAHDITHX-KYVFLCBASA-J > C41H60N7O22P3S > 1127.94 > 1127.274693088 > 24 > 134 > 106.14752600191925 > 0 > 9 > -4 > 0 > (5R,6Z,8E,10Z,12S,14E,18S)-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-5,12,18-trihydroxy-20-oxoicosa-6,8,10,14-tetraenoate > 1.54 > -2.4884422215065976 > -2.32 > 1 > 3 > -5 > 1.8943526619656508 > 0.8198953774329865 > 5.0398533966359444 > 479.92000000000013 > 297.5895999999999 > 35 > 0 > 5.69e+00 g/l > (5R,6Z,8E,10Z,12S,14E,18S)-20-[(2-{[3-({4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene}amino)-1-oxidopropylidene]amino}ethyl)sulfanyl]-5,12,18-trihydroxy-20-oxoicosa-6,8,10,14-tetraenoate > 0 > 20-CoA-20-oxo-18R-hydroxyleucotriene B4 $$$$