Marvin 11060814122D 48 50 0 0 1 0 999 V2000 -0.0980 -6.3886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7654 -5.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -7.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4329 -6.3886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1779 -7.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1320 -7.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8437 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1009 -10.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5582 -10.8421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2726 -10.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9871 -10.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 -9.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2726 -9.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 -8.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9587 -8.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2443 -7.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 -7.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9423 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 -6.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1173 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2443 -7.1295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9588 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1009 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4509 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -6.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -5.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -7.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -5.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -7.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 -6.7170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -6.7170 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -6.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -7.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -8.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -8.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -8.6657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -9.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -6.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -6.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -5.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -6.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -7.5107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -5.4662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 -6.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 -7.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 -7.5106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -6.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 -10.4296 0.0000 S 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 13 10 1 0 0 0 0 10 9 1 0 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 11 2 0 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 13 12 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 21 19 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 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 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 32 25 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 M END > CHEBI:15346 > coenzyme A > A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. > 3 > CHEBI:741566; CHEBI:41631; CHEBI:41597; CHEBI:3771; CHEBI:13294; CHEBI:13295; CHEBI:13298; CHEBI:23355 > Koenzym A; HSCoA; COENZYME A; Coenzyme A; Coenzym A; CoASH; CoA-SH; CoA; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate; 3'-phosphoadenosine-(5')diphospho(4')pantatheine > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate} > C21H36N7O16P3S > 767.53540 > 767.11521 > 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)NCCS > InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 > RGJOEKWQDUBAIZ-IBOSZNHHSA-N > 77809 > 85-61-0 > 85-61-0 > DB01992 > C00010 > C00007258 > COA > Coenzyme_A > 11923312; 13025483; 15014152; 15893380; 18407920; 19666462; 20351285; 2981478; 7310833 $$$$