Mrv0541 02241203512D 62 65 0 0 1 0 999 V2000 22.5632 -7.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2276 -8.8295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7924 -7.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7924 -6.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9850 -9.5717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1570 -9.5717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5632 -6.3711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0343 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5568 -8.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9286 -8.8152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1073 -6.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0930 -7.8128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6860 -10.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4792 -6.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2007 -8.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4792 -7.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8582 -7.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4560 -10.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1073 -5.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9724 -10.6280 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0908 -10.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9724 -11.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5726 -9.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1444 -8.2442 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.4165 -7.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1444 -9.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7447 -7.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7027 -8.2442 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.9890 -7.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7027 -9.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3030 -7.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1382 -8.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8662 -7.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5657 -8.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2794 -7.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9931 -8.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7068 -7.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4206 -8.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1485 -7.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8621 -8.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5616 -7.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2752 -8.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8776 -7.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1940 -7.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8621 -9.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1485 -7.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2794 -7.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4245 -7.8303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7092 -8.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 -7.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -9.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9971 -7.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -8.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -6.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 -5.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4261 -7.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -7.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -8.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 -7.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -6.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -6.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 49 2 0 0 0 0 52 50 1 0 0 0 0 53 50 2 0 0 0 0 54 52 1 0 0 0 0 55 54 2 0 0 0 0 56 54 1 0 0 0 0 58 57 1 0 0 0 0 59 57 2 0 0 0 0 60 58 2 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 62 61 2 0 0 0 0 53 57 1 0 0 0 0 M END > BMDB0012223 > bmdb > OC(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)C(\CC(=O)O)=C\C1=CC=CC=C1 > InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26?,30-/m1/s1 > CIZCKPNGZPENDV-IZNHDNMWSA-N > C32H44N7O19P3S > 955.714 > 955.162552487 > 19 > 86.04344169085262 > 0 > 10 > 0 > 0 > (3E)-3-({[2-(3-{3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-4-phenylbut-3-enoic acid > 0.28 > -4.865260629800856 > -2.58 > 1 > 4 > -5 > 2.6631720890122184 > 0.8249897615650523 > 4.992105908746032 > 400.9299999999999 > 213.2477 > 24 > 0 > 2.52e+00 g/l > (3E)-3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoic acid > 0 > BMDB0012223 > E-Phenylitaconyl-CoA $$$$