ChEBI Mrv0541 02241222322D 58 60 0 0 1 0 999 V2000 29.2704 -9.6492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6030 -9.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0155 -10.4338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9355 -9.6492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1905 -10.4338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5004 -11.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5247 -13.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2675 -14.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8102 -14.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0958 -13.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3813 -14.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8386 -12.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0958 -12.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8386 -11.6277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4097 -11.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1241 -11.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5531 -10.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4261 -9.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8386 -9.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2511 -9.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1241 -10.3901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4096 -9.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2675 -9.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9175 -9.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5675 -9.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0925 -9.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0925 -10.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7425 -9.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7425 -10.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0925 -9.9776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.7425 -9.9776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1509 -9.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7055 -11.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8805 -11.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5305 -11.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7055 -11.9263 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7055 -12.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 -9.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6682 -9.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3906 -8.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3826 -9.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6682 -10.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2111 -8.7268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0971 -9.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3827 -11.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0971 -10.7712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8115 -9.5337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9820 -13.6902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.6965 -14.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6965 -14.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4110 -13.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8399 -13.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5544 -14.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5544 -14.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2689 -13.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5379 -14.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1254 -14.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7129 -14.8172 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 0 0 0 0 57 58 1 0 0 0 0 M END > YMDB00708 > YMDB > CC(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)N1C=NC2=C1N=CN=C2N > 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-SJBCKIPMSA-N > C27H44N7O20P3S > 911.659 > 911.157467109 > 20 > 81.75063632923668 > 0 > 11 > 0 > 0 > 5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid > -0.53 > -7.502320448744017 > -2.35 > 1 > 3 > -5 > 1.8314326310000433 > 0.8250358493029446 > 5.001361103990641 > 421.1599999999999 > 193.70200000000006 > 24 > 0 > 4.10e+00 g/l > 3-hydroxy-3-methylglutaryl-coa > 0 > YMDB00708 > 3-Hydroxy-3-methylglutaryl-CoA > (S)-3-hydroxy-3-methylglutaryl-CoA; (S)-3-hydroxy-3-methylglutaryl-Coenzyme A; 3-hydroxy-3-methyl-Glutaryl-CoA; 3-hydroxy-3-methyl-Glutaryl-Coenzyme A; 3-hydroxy-3-methylglutaryl-CoA; 3-Hydroxy-3-methylglutaryl-coenzyme A; HMG-CoA; HMG-Coenzyme A; Hydroxymethylglutaroyl coenzyme A; Hydroxymethylglutaryl-CoA; Hydroxymethylglutaryl-Coenzyme A; S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A; S-(Hydrogen 3-hydroxy-3-methylpentanedioate; S-(Hydrogen 3-hydroxy-3-methylpentanedioate) coenzyme A; S-(Hydrogen 3-hydroxy-3-methylpentanedioic acid $$$$