Marvin 11141210342D 58 60 0 0 1 0 999 V2000 14.4871 -2.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8197 -2.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2322 -3.4159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1522 -2.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4072 -3.4159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7171 -4.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 -6.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -7.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 -7.0848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -6.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 -7.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -5.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -4.6098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -4.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 -4.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 -3.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 -2.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -2.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4678 -2.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 -3.3722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6263 -2.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -2.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1342 -2.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7842 -2.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -2.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 -3.7847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9592 -2.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -3.7847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3092 -2.9597 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -2.9597 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.3676 -2.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9222 -4.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0972 -4.9084 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.7472 -4.9084 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.9222 -4.9084 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9222 -5.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2717 -2.3764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8849 -2.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6073 -1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5993 -2.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8849 -3.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4278 -1.7089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3138 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5994 -4.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3138 -3.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0282 -2.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1987 -6.6723 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 -7.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9131 -7.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6276 -6.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3421 -7.9098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3421 -7.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0565 -6.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7710 -7.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1999 -7.0848 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.4855 -6.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4855 -5.8472 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 53 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 57 1 0 0 0 0 57 56 1 0 0 0 0 57 58 2 0 0 0 0 M CHG 5 27 -1 29 -1 34 -1 35 -1 56 -1 M END > CHEBI:70990 > 3-hydroxyadipyl-CoA(5-) > An acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. > 3 > 3-hydroxyadipyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate} > C27H39N7O20P3S > 906.62000 > 906.12109 > -5 > 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)CC(O)CCC([O-])=O > InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1 > OTEACGAEDCIMBS-FOLKQPSDSA-I > 3-HYDROXYADIPYL-COA $$$$