Mrv0541 08131209262D 64 66 0 0 0 0 999 V2000 -1.7347 14.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 15.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 16.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0366 15.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4948 13.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8542 12.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0379 15.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9647 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3949 16.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1599 12.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3436 14.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7916 15.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6077 14.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9136 12.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0737 13.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 14.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3222 15.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9998 11.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 14.8052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5810 12.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7411 13.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4062 12.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2667 13.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3949 17.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1641 15.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 13.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 16.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9021 17.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 17.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 14.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 16.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1242 14.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 16.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 16.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 16.9123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 15.6302 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 15.2177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 13.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 16.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3603 15.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6393 15.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 16.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 15.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7550 14.1825 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 6 4 2 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 15 11 1 1 0 0 0 16 7 1 0 0 0 0 17 5 1 0 0 0 0 18 6 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 12 1 0 0 0 0 27 22 1 0 0 0 0 28 23 1 0 0 0 0 29 9 1 4 0 0 0 29 16 2 0 0 0 0 30 8 1 4 0 0 0 30 25 2 0 0 0 0 31 13 2 0 0 0 0 31 23 1 0 0 0 0 32 13 1 0 0 0 0 32 24 2 0 0 0 0 33 14 2 0 0 0 0 33 19 1 0 0 0 0 34 14 1 0 0 0 0 34 24 1 0 0 0 0 26 34 1 1 0 0 0 35 16 1 0 0 0 0 36 17 2 0 0 0 0 37 17 1 0 0 0 0 38 18 2 0 0 0 0 20 39 1 6 0 0 0 40 22 1 0 0 0 0 41 25 1 0 0 0 0 49 11 1 0 0 0 0 50 12 1 0 0 0 0 51 15 1 0 0 0 0 51 26 1 0 0 0 0 21 52 1 6 0 0 0 54 42 1 0 0 0 0 54 43 1 0 0 0 0 54 44 2 0 0 0 0 54 52 1 0 0 0 0 55 45 1 0 0 0 0 55 46 2 0 0 0 0 55 49 1 0 0 0 0 55 53 1 0 0 0 0 56 47 1 0 0 0 0 56 48 2 0 0 0 0 56 50 1 0 0 0 0 56 53 1 0 0 0 0 57 10 1 0 0 0 0 57 18 1 0 0 0 0 58 4 1 0 0 0 0 59 6 1 0 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 > M2MDB000949 > M2MDB > [H]\C(CCC(=O)O)=C(\[H])C(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O > InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22?,26-/m1/s1 > ZFXICKRXPZTFPB-UWIQVNQSSA-N > C27H42N7O19P3S > 893.644 > 893.146902423 > 21 > 80.01178516206053 > 0 > 10 > 0 > 0 > (4E)-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)-6-oxohex-4-enoic acid > -0.14 > -3.3430212189400232 > -2.25 > 1 > 3 > -4 > 3.196082583623871 > 0.820505023297796 > 4.853389295568978 > 407.9100000000001 > 194.44000000000014 > 24 > 0 > 4.97e+00 g/l > 5-carboxy-2-pentenoyl-coa > 0 > ECMDB20101 > 5-Carboxy-2-pentenoyl-CoA $$$$