Marvin 10230616442D 58 60 0 0 1 0 999 V2000 28.4571 -1.6447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7897 -1.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2022 -2.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1222 -1.6447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3772 -2.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6871 -3.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7114 -5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4542 -6.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9969 -6.0982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2825 -5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5680 -6.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0253 -4.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2825 -4.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0253 -3.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5964 -3.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3108 -3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7398 -2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6128 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0253 -1.9731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.4378 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3108 -2.3856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5963 -1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4542 -1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1042 -1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7542 -1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2792 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2792 -2.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9292 -1.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9292 -2.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2792 -1.9731 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 24.9292 -1.9731 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 26.3376 -1.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8922 -3.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0672 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7172 -3.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8922 -3.9218 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 26.8922 -4.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2417 -1.3898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8549 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5773 -0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5693 -1.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8549 -2.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3978 -0.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2838 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5694 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2838 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9982 -1.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1687 -5.6857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.8831 -6.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8831 -6.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5976 -5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3121 -6.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3121 -6.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0265 -5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 -6.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4555 -4.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4555 -5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1700 -6.0982 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 2 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 END > CHEBI:15490 > 3-oxoadipyl-CoA > The S-(3-oxoadipyl) derivative of coenzyme A. > 3 > CHEBI:1632; CHEBI:11872; CHEBI:20164 > S-(5-carboxy-3-oxopentanoyl)-coenzyme A; beta-Ketoadipyl-CoA; 3-Oxoadipyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C27H42N7O20P3S > 909.64484 > 909.14182 > 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)CC(=O)CCC(O)=O > InChI=1S/C27H42N7O20P3S/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/h12-13,15,20-22,26,40-41H,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)/t15-,20-,21-,22+,26-/m1/s1 > VKKKAAPGXHWXOO-BIEWRJSYSA-N > C02232 $$$$