CDK 2/12/10,15:26 54 56 0 0 0 0 0 0 0 0999 V2000 26.8982 -2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2308 -1.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6433 -2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5633 -2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8183 -2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1282 -3.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1525 -6.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8953 -6.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4380 -6.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7236 -6.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0091 -6.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4664 -4.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7236 -5.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4664 -4.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0375 -4.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7519 -3.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1809 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0539 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4664 -2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8789 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7519 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0374 -2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8953 -2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5453 -2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1953 -2.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7203 -1.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7203 -3.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3703 -1.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3703 -3.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7203 -2.4942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.3703 -2.4942 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.7787 -1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3333 -3.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5083 -4.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1583 -4.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3333 -4.4429 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.3333 -5.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6828 -1.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 -2.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0184 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0104 -2.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 -3.2879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8389 -1.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7249 -2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0105 -3.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7249 -3.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4393 -2.0503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6098 -6.2068 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.3243 -7.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3243 -6.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0388 -6.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4677 -6.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7532 -6.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7532 -7.4443 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 6 0 0 0 M CHG 1 27 -1 M CHG 1 29 -1 M CHG 1 34 -1 M CHG 1 35 -1 M END > CHEBI:57316 > (S)-3-hydroxybutanoyl-CoA(4-) > Tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. > 3 > (3S)-3-hydroxybutanoyl-CoA > 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate} > C25H38N7O18P3S > 849.59200 > 849.12288 > -4 > C[C@H](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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 > QHHKKMYHDBRONY-VKBDFPRVSA-J $$$$