Mrv0541 10241207582D 61 63 0 0 0 0 999 V2000 7.2515 16.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 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 7.2515 15.2177 0.0000 C 0 0 2 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 -9.1599 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 1 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 7.9660 14.8052 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 -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 -9.1641 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 8.6804 15.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 13.9802 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 -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 15.6302 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 5 4 1 0 0 0 0 7 6 1 0 0 0 0 12 1 1 6 0 0 0 13 8 1 1 0 0 0 14 4 1 0 0 0 0 17 13 1 0 0 0 0 17 16 1 0 0 0 0 19 15 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 16 1 0 0 0 0 23 12 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 25 9 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 6 1 4 0 0 0 27 14 2 0 0 0 0 28 5 1 4 0 0 0 28 21 2 0 0 0 0 29 10 2 0 0 0 0 29 19 1 0 0 0 0 30 10 1 0 0 0 0 30 20 2 0 0 0 0 31 11 2 0 0 0 0 31 15 1 0 0 0 0 32 11 1 0 0 0 0 32 20 1 0 0 0 0 22 32 1 1 0 0 0 33 14 1 0 0 0 0 16 34 1 6 0 0 0 18 35 1 1 0 0 0 36 21 1 0 0 0 0 37 23 2 0 0 0 0 38 23 1 0 0 0 0 39 24 2 0 0 0 0 47 8 1 0 0 0 0 48 9 1 0 0 0 0 49 13 1 0 0 0 0 49 22 1 0 0 0 0 17 50 1 6 0 0 0 52 40 1 0 0 0 0 52 41 1 0 0 0 0 52 42 2 0 0 0 0 52 50 1 0 0 0 0 53 43 1 0 0 0 0 53 44 2 0 0 0 0 53 47 1 0 0 0 0 53 51 1 0 0 0 0 54 45 1 0 0 0 0 54 46 2 0 0 0 0 54 48 1 0 0 0 0 54 51 1 0 0 0 0 55 7 1 0 0 0 0 55 24 1 0 0 0 0 12 56 1 1 0 0 0 13 57 1 6 0 0 0 16 58 1 1 0 0 0 17 59 1 1 0 0 0 18 60 1 1 0 0 0 22 61 1 6 0 0 0 M END > M2MDB002035 > M2MDB > [H][C@@](C)(C(O)=O)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 > InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1 > MZFOKIKEPGUZEN-AGCMQPJKSA-N > C25H40N7O19P3S > 867.607 > 867.131252359 > 21 > 76.00817839872788 > 0 > 10 > 0 > 0 > (2R)-3-({2-[(3-{[(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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid > -0.40 > -3.8531381843485266 > -2.20 > 1 > 3 > -4 > 1.8802332363705059 > 0.8202565352422293 > 4.822939110849895 > 407.9100000000001 > 184.17000000000007 > 22 > 0 > 5.49e+00 g/l > (2R)-3-({2-[(3-{[(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]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid > 0 > ECMDB21641 > (R)-Methylmalonyl-CoA $$$$