Marvin 11210616182D 59 62 0 0 1 0 999 V2000 27.3525 -1.5650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6851 -1.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0976 -2.3496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0176 -1.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2726 -2.3496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5825 -3.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6068 -5.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3496 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8923 -6.0185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1779 -5.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4634 -6.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9207 -4.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1779 -4.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9207 -3.5435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4918 -3.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2062 -3.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6352 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5082 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9207 -1.8934 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.3332 -1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2062 -2.3059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4917 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3496 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9996 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6496 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1746 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1746 -2.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8246 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8246 -2.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1746 -1.8934 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 23.8246 -1.8934 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.2330 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7876 -3.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9626 -3.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6126 -3.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7876 -3.8421 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.7876 -4.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1371 -1.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7503 -1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4727 -0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4647 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7503 -2.6871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2932 -0.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1792 -1.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4648 -3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1792 -2.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8936 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0641 -5.6060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7786 -6.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7786 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4931 -5.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2075 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0325 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2701 -6.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 -5.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4450 -5.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4451 -6.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6825 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5075 -6.0185 0.0000 O 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 4 0 0 0 56 53 2 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 54 57 2 0 0 0 0 58 55 2 0 0 0 0 55 56 1 0 0 0 0 58 59 1 0 0 0 0 M END > CHEBI:15499 > 4-coumaroyl-CoA > The S-(4-coumaroyl) derivative of coenzyme A. > 3 > CHEBI:1813; CHEBI:11979; CHEBI:20349 > 4-Hydroxycinnamoyl-CoA; 4-Coumaroyl-coenzyme A; 4-Coumaroyl-CoA; 4-Coumaroyl-coa; 4-Coumaroyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C30H42N7O18P3S > 913.67814 > 913.15199 > 0 > 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=Cc1ccc(O)cc1 > InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1 > DMZOKBALNZWDKI-FUEUKBNZSA-N > 7683149 > C00223 > C00007280 $$$$