ChEBI Marvin 07081114162D 60 62 0 0 1 0 999 V2000 32.6095 -19.3392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9421 -18.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3546 -20.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2746 -19.3392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5296 -20.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8395 -20.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8638 -23.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6066 -23.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1493 -23.7927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4349 -23.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7204 -23.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1777 -22.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4349 -22.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1777 -21.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7488 -21.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4632 -20.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8922 -20.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7652 -18.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1777 -19.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5902 -18.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4632 -20.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7487 -19.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6066 -19.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2566 -19.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9066 -19.6676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4316 -18.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4316 -20.4926 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 29.0816 -18.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0816 -20.4926 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.4316 -19.6676 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.0816 -19.6676 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 -19.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0446 -20.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2196 -21.6163 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 31.8696 -21.6163 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 31.0446 -21.6163 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.0446 -22.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3941 -19.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0073 -19.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7297 -18.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7217 -19.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0073 -20.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5502 -18.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4362 -19.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7218 -20.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4362 -20.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1506 -19.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3211 -23.3802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.0355 -24.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0355 -23.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 -23.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4645 -24.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4645 -23.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1789 -23.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8934 -23.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6079 -23.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3224 -23.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0368 -23.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7513 -23.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4658 -23.3802 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 53 1 0 0 0 0 53 52 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:62548 > 3-oxodecanoyl-CoA(4-) > Tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. > 3 > 3-oxodecanoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} > C31H48N7O18P3S > 931.73500 > 931.20113 > -4 > CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 > InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1 > AZCVXMAPLHSIKY-HSJNEKGZSA-J > CPD0-2123 $$$$