Mrv0541 08131209212D 64 66 0 0 0 0 999 V2000 10.4797 13.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8297 13.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 17.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 16.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7981 9.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6547 13.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7720 6.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0512 9.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 18.5319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5125 9.0444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5112 17.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 18.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 18.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9444 8.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4057 8.0524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5988 8.2239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6547 14.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6119 8.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1908 8.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 15.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8182 8.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6547 13.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3655 8.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5112 18.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 16.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5256 7.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1045 7.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8582 9.3961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6387 8.8531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 17.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 17.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 18.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 19.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 17.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7413 7.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 15.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2257 14.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 8.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 7.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4164 8.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4961 11.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6711 9.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1941 11.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 11.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7981 10.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 12.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2662 9.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9857 7.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 11.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2011 7.9268 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0836 10.6944 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.3691 11.9319 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 18.9444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 19.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0160 8.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8866 7.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7739 8.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 14.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2676 8.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 14 3 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 1 0 0 0 16 5 1 0 0 0 0 17 4 1 0 0 0 0 18 9 1 0 0 0 0 21 15 1 0 0 0 0 21 20 1 0 0 0 0 23 19 2 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 26 20 1 0 0 0 0 27 1 1 0 0 0 0 27 2 1 0 0 0 0 27 11 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 7 1 4 0 0 0 29 16 2 0 0 0 0 30 6 1 4 0 0 0 30 25 2 0 0 0 0 31 12 2 0 0 0 0 31 23 1 0 0 0 0 32 12 1 0 0 0 0 32 24 2 0 0 0 0 33 13 2 0 0 0 0 33 19 1 0 0 0 0 34 13 1 0 0 0 0 34 24 1 0 0 0 0 26 34 1 1 0 0 0 14 35 1 6 0 0 0 36 16 1 0 0 0 0 37 17 2 0 0 0 0 38 17 1 0 0 0 0 39 18 2 0 0 0 0 20 40 1 6 0 0 0 41 22 1 0 0 0 0 42 25 1 0 0 0 0 50 10 1 0 0 0 0 51 11 1 0 0 0 0 52 15 1 0 0 0 0 52 26 1 0 0 0 0 21 53 1 6 0 0 0 55 43 1 0 0 0 0 55 44 1 0 0 0 0 55 45 2 0 0 0 0 55 53 1 0 0 0 0 56 46 1 0 0 0 0 56 47 2 0 0 0 0 56 50 1 0 0 0 0 56 54 1 0 0 0 0 57 48 1 0 0 0 0 57 49 2 0 0 0 0 57 51 1 0 0 0 0 57 54 1 0 0 0 0 58 8 1 0 0 0 0 58 18 1 0 0 0 0 14 59 1 6 0 0 0 15 60 1 6 0 0 0 20 61 1 1 0 0 0 21 62 1 1 0 0 0 63 22 1 0 0 0 0 26 64 1 6 0 0 0 M END > M2MDB000859 > M2MDB > [H][C@](O)(CCC(O)=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 > InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m0/s1 > OTEACGAEDCIMBS-PXUUTJOASA-N > C27H44N7O20P3S > 911.659 > 911.157467109 > 22 > 81.2564952557216 > 0 > 11 > 0 > 0 > (4S)-6-({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoic acid > -0.60 > -4.8050209199097 > -2.22 > 1 > 3 > -4 > 1.8823678628792213 > 0.8204598129704639 > 4.8436685269520865 > 428.1400000000001 > 194.86220000000014 > 25 > 0 > 5.53e+00 g/l > (3S)-3-hydroxyadipyl-coa > 0 > ECMDB20010 > (3S)-3-Hydroxyadipyl-CoA $$$$