CDK 1023151748 57 59 0 0 0 0 0 0 0 0999 V2000 3.8822 -9.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -8.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -7.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 -7.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 -8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -8.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -6.9072 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 1.9125 -7.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -7.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -9.6652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -5.8520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7043 -5.0271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9226 -4.7817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4411 -5.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -6.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -6.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -4.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -4.8693 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -5.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 -5.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 -3.8619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 -3.0716 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -2.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -1.6558 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 -0.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.1020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 3.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 4.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 4.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 5.0099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 5.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 6.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6012 6.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 7.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 8.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 9.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0986 9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -3.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -2.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 2.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 6.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 7 15 1 6 0 0 0 11 16 1 1 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 23 18 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 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 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 41 40 1 0 0 0 0 41 42 2 0 0 0 0 43 42 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 24 48 2 0 0 0 0 24 49 1 0 0 0 0 26 50 2 0 0 0 0 26 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 2 0 0 0 0 35 56 2 0 0 0 0 40 57 2 0 0 0 0 M END > CHEBI:89770 > 3-trans,5-cis-Octadienoyl-CoA > 2 > {[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]methyl}phosphonic acid; S-[(3E,5Z)-3,5-Octadienoic acid; S-[(3E,5Z)-3,5-Octadienoate Coenzyme A; S-[(3E,5Z)-3,5-Octadienoate CoA; S-[(3E,5Z)-3,5-Octadienoate > C30H48N7O16P3S > 887.728 > 887.20911 > 0 > N1=CN=C2C(=C1N)N=CN2[C@@H]3O[C@@H]([C@H]([C@H]3O)CP(O)(O)=O)COP(OP(OCC(C(C(NCCC(NCCSC(/C=C/C=C\CCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O > InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29?/m1/s1 > YHRBHCTXYJGORE-OHKXNCGGSA-N > 214769-63-8 > 1495956; 21359215; 513983; 9506993 $$$$