Mrv0541 05301214362D 68 70 0 0 0 0 999 V2000 -9.1725 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 16.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 18.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4581 20.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 20.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3147 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 20.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 20.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 20.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 20.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 19.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 18.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 21.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 22.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4037 17.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 17.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3776 15.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6569 18.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1182 17.5452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5445 20.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 22.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5501 17.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0114 16.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2044 16.7247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6879 17.1327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2175 16.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7964 16.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 17.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4239 17.2677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4024 17.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9712 16.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 20.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 18.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1313 15.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7102 15.9204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4638 17.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2444 17.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 19.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 22.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3469 15.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 16.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 17.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 17.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5518 15.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 16.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 17.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3873 18.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 17.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 18.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6892 17.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 17.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8719 17.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5913 16.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2603 18.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 16.4277 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9748 17.9577 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 17.9577 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 22.4952 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6217 16.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4922 15.9121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 16.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 17.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8732 16.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 4 0 0 0 14 13 2 0 0 0 0 14 15 1 4 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 24 20 1 1 0 0 0 25 16 1 0 0 0 0 26 15 1 0 0 0 0 29 24 1 0 0 0 0 29 28 1 0 0 0 0 31 27 2 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 28 1 0 0 0 0 35 2 1 0 0 0 0 35 3 1 0 0 0 0 35 21 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 18 1 4 0 0 0 37 25 2 0 0 0 0 38 17 1 4 0 0 0 38 33 2 0 0 0 0 39 22 2 0 0 0 0 39 31 1 0 0 0 0 40 22 1 0 0 0 0 40 32 2 0 0 0 0 41 23 2 0 0 0 0 41 27 1 0 0 0 0 42 23 1 0 0 0 0 42 32 1 0 0 0 0 34 42 1 1 0 0 0 43 25 1 0 0 0 0 44 26 2 0 0 0 0 28 45 1 6 0 0 0 30 46 1 6 0 0 0 47 33 1 0 0 0 0 55 20 1 0 0 0 0 56 21 1 0 0 0 0 57 24 1 0 0 0 0 57 34 1 0 0 0 0 29 58 1 6 0 0 0 60 48 1 0 0 0 0 60 49 1 0 0 0 0 60 50 2 0 0 0 0 60 58 1 0 0 0 0 61 51 1 0 0 0 0 61 52 2 0 0 0 0 61 55 1 0 0 0 0 61 59 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 56 1 0 0 0 0 62 59 1 0 0 0 0 63 19 1 0 0 0 0 63 26 1 0 0 0 0 24 64 1 6 0 0 0 28 65 1 1 0 0 0 29 66 1 1 0 0 0 30 67 1 6 0 0 0 34 68 1 6 0 0 0 M END > M2MDB001188 > M2MDB > [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CC=CC=CCCCCCCCC)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 > InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 > QADUDNMSWUFMGZ-QSGBVPJFSA-N > C35H58N7O17P3S > 973.858 > 973.282273691 > 19 > 94.18197272452437 > 0 > 9 > 0 > 0 > (2R)-4-({[({[(2R,3S,4R,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-N-(2-{[2-(tetradeca-3,5-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 2.28 > -0.46927449643033053 > -2.41 > 1 > 3 > -3 > 1.8332597801338055 > 0.8251641989400063 > 4.793384567417998 > 370.61000000000007 > 230.72250000000005 > 30 > 0 > 3.80e+00 g/l > (2R)-4-[({[(2R,3S,4R,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-N-(2-{[2-(tetradeca-3,5-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid > 0 > ECMDB20360 > 3,5-Tetradecadienoyl-CoA $$$$