Marvin 04071013162D 58 61 0 0 0 0 999 V2000 28.0115 -4.5043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3441 -4.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7566 -5.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6766 -4.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9316 -5.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2415 -5.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2658 -8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0086 -8.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5513 -8.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8369 -8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1224 -8.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5797 -7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8369 -7.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5797 -6.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1508 -6.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8652 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2942 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1672 -4.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5797 -4.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9922 -4.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8652 -5.2452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1507 -4.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0086 -4.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6586 -4.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3086 -4.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 -4.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 -5.6577 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.4836 -4.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4836 -5.6577 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.8336 -4.8327 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4836 -4.8327 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.8920 -4.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4466 -5.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6216 -6.7814 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.2716 -6.7814 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 26.4466 -6.7814 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.4466 -7.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7961 -4.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4093 -4.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1317 -3.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1237 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4093 -5.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9522 -3.5819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8382 -4.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1238 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8382 -5.6263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5526 -4.3888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7231 -8.5453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.4376 -9.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4376 -8.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1521 -8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8665 -8.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6915 -8.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 -9.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3415 -8.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 -8.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 -8.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 -9.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 57 53 2 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 54 58 2 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:57252 > (E)-cinnamoyl-CoA(4-) > Tetraanion of (E)-cinnamoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. > 3 > (E)-cinnamoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate} > C30H38N7O17P3S > 893.64600 > 893.12797 > -4 > CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccccc1 > InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1 > JVNVHNHITFVWIX-KZKUDURGSA-J $$$$