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-27.0062 0.3821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -24.5608 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.3794 2.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.2739 -5.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -23.1318 -5.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -24.0823 1.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -25.1442 0.4364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.1087 2.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -26.5212 1.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5582 -10.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4148 -8.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.9884 -3.7750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8424 -9.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5569 -8.7250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -18.1305 -7.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.3161 1.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -23.8463 -7.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.4174 -6.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -30.0358 -0.7186 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -28.9318 0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -30.0969 0.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.8792 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -27.5292 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.5772 -3.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.4022 -4.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.7042 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.2752 -4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.7512 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -28.8707 -0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -26.7042 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -29.4838 -0.1055 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -26.7042 -2.9500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -25.9897 -4.1875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -19.5595 -7.0750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.7016 -8.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1292 -12.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8437 -10.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2726 -9.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5582 -13.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4148 -11.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4161 -8.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9871 -12.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5417 -9.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5595 -8.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9871 -11.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4148 -10.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.1537 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -28.6460 0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.3015 -0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.8463 -5.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -27.3807 1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 2 0 0 0 0 15 10 2 0 0 0 0 16 12 1 0 0 0 0 17 12 1 0 0 0 0 18 11 2 0 0 0 0 20 19 1 0 0 0 0 22 21 1 0 0 0 0 27 13 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 28 16 1 0 0 0 0 29 23 1 6 0 0 0 30 19 1 0 0 0 0 31 17 1 0 0 0 0 32 18 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 24 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 21 1 4 0 0 0 43 30 2 0 0 0 0 44 20 1 4 0 0 0 44 39 2 0 0 0 0 45 25 2 0 0 0 0 45 37 1 0 0 0 0 46 25 1 0 0 0 0 46 38 2 0 0 0 0 47 26 2 0 0 0 0 47 33 1 0 0 0 0 48 26 1 0 0 0 0 48 38 1 0 0 0 0 40 48 1 6 0 0 0 27 49 1 1 0 0 0 28 50 1 1 0 0 0 51 30 1 0 0 0 0 52 31 2 0 0 0 0 53 31 1 0 0 0 0 54 32 2 0 0 0 0 34 55 1 6 0 0 0 56 36 1 0 0 0 0 57 39 1 0 0 0 0 65 23 1 0 0 0 0 66 24 1 0 0 0 0 67 29 1 0 0 0 0 67 40 1 0 0 0 0 35 68 1 1 0 0 0 70 58 1 0 0 0 0 70 59 1 0 0 0 0 70 60 2 0 0 0 0 70 68 1 0 0 0 0 71 61 1 0 0 0 0 71 62 2 0 0 0 0 71 65 1 0 0 0 0 71 69 1 0 0 0 0 72 63 1 0 0 0 0 72 64 2 0 0 0 0 72 66 1 0 0 0 0 72 69 1 0 0 0 0 73 22 1 0 0 0 0 73 32 1 0 0 0 0 74 4 1 0 0 0 0 75 6 1 0 0 0 0 76 7 1 0 0 0 0 77 8 1 0 0 0 0 78 9 1 0 0 0 0 79 10 1 0 0 0 0 80 11 1 0 0 0 0 81 14 1 0 0 0 0 82 15 1 0 0 0 0 83 18 1 0 0 0 0 27 84 1 1 0 0 0 28 85 1 1 0 0 0 29 86 1 1 0 0 0 34 87 1 1 0 0 0 35 88 1 1 0 0 0 89 36 1 0 0 0 0 40 90 1 1 0 0 0 M CHG 4 51 -1 53 -1 57 -1 58 -1 M END > CHEM040970 > chemdb > [H]\C(CC\C([H])=C(/[H])C(=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/C41H62N7O21P3S/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/h4,6-11,14-15,18,25-29,34-36,40,49-50,55-56H,3,5,12-13,16-17,19-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)/p-4/b7-6+,8-4-,14-9-,15-10+,18-11+/t27-,28-,29+,34-,35-,36?,40+/m0/s1 > PBPMTFAECBJRFW-BXWBSQFTSA-J > C41H58N7O21P3S > 1109.93 > 1109.264128403 > 23 > 131 > 106.68955831779624 > 0 > 8 > -4 > 0 > (5R,6E,8E,10Z,12S,14Z,18E)-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-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoate > 2.22 > -1.0264722731158813 > -2.69 > 1 > 3 > -5 > 1.8943847271487213 > 0.8198983484582696 > 5.046963343430589 > 459.6900000000001 > 297.16739999999993 > 34 > 0 > 2.40e+00 g/l > (5R,6E,8E,10Z,12S,14Z,18E)-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-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoate > 0 > 18E-20-oxo-20-CoA-LTB4 $$$$