Marvin 11090614172D 58 60 0 0 1 0 999 V2000 27.2588 -1.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5914 -1.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0039 -2.2746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9239 -1.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1789 -2.2746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4888 -2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5131 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2559 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7986 -5.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0842 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3697 -5.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8270 -4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0842 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8270 -3.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3981 -3.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1125 -3.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5415 -2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4145 -1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8270 -1.8184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.2395 -1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1125 -2.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3980 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2559 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9059 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5559 -1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0809 -0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0809 -2.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7309 -0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7309 -2.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0809 -1.8184 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 23.7309 -1.8184 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.1393 -1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6939 -2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8689 -3.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5189 -3.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6939 -3.7671 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.6939 -4.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0434 -1.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6566 -1.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3710 -1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6566 -2.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1995 -0.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0855 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3711 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0855 -2.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7999 -1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9704 -5.5310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.6849 -6.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6849 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3994 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8283 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5428 -6.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5428 -5.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2573 -5.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5263 -6.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1138 -5.9435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7013 -6.6580 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 57 1 0 0 0 0 57 52 1 0 0 0 0 52 54 1 0 0 0 0 54 53 2 0 0 0 0 54 55 1 0 0 0 0 57 56 1 1 0 0 0 57 58 1 6 0 0 0 M END > CHEBI:15467 > (3S)-3-hydroxy-3-methylglutaryl-CoA > A 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. > 3 > CHEBI:61659; CHEBI:392; CHEBI:11045; CHEBI:18747 > Hydroxymethylglutaryl-CoA; Hydroxymethylglutaroyl coenzyme A; HMG-coenzyme A; HMG-CoA; 3-Hydroxy-3-methylglutaryl-CoA; (S)-3-hydroxy-3-methylglutaryl-coenzyme A; (S)-3-hydroxy-3-methylglutaryl-CoA; (S)-3-Hydroxy-3-methylglutaryl-CoA; (3S)-3-hydroxy-3-methylglutaryl-coenzyme A > 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C27H44N7O20P3S > 911.66072 > 911.15747 > 0 > C[C@](O)(CC(O)=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/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1 > CABVTRNMFUVUDM-VRHQGPGLSA-N > 1553-55-5 > C00356 > C00007270 > HMG > 20640529; 4052443; 6135457; 9160173 $$$$