ChEBI Marvin 08161210272D 57 60 0 0 1 0 999 V2000 29.8857 -3.0081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2183 -2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6308 -3.7927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5508 -3.0081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8058 -3.7927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1157 -4.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1400 -7.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8828 -7.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4255 -7.4616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7111 -7.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9966 -7.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4539 -5.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7111 -6.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4539 -4.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0250 -4.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7394 -4.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1684 -3.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0414 -2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4539 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8664 -2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7394 -3.7490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0249 -3.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8828 -3.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5328 -3.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1828 -3.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7078 -2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7078 -4.1615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 26.3578 -2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3578 -4.1615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 24.7078 -3.3365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.3578 -3.3365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7662 -2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3208 -4.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4958 -5.2852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 29.1458 -5.2852 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 28.3208 -5.2852 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.3208 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6703 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2835 -3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9979 -2.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2835 -4.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8264 -2.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7124 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 -4.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7124 -4.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4268 -2.8926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5973 -7.0491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.3117 -8.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3117 -7.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0262 -7.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7407 -5.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0262 -6.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4551 -7.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4551 -6.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7407 -7.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7407 -8.2866 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 53 51 2 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 52 55 2 0 0 0 0 56 54 2 0 0 0 0 54 55 1 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:67148 > 2-hydroxybenzoyl-CoA(4-) > An acyl-CoA(4−) that is the tetraanion of 2-hydroxybenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. > 3 > salicoyl-coenzyme A(4-); salicoyl-CoA(4-); salicoyl-CoA tetraanion; o-hydroxybenzoyl-coenzyme A(4-); o-hydroxybenzoyl-CoA(4-); 2-hydroxybenzoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate} > C28H36N7O18P3S > 883.60800 > 883.10723 > -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)c1ccccc1O > InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1 > YTKKDFTVSNSVEE-TYHXJLICSA-J $$$$