Mrv0541 02231219062D 58 60 0 0 1 0 999 V2000 0.2369 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 1.7833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2044 3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 2.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 1.0062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2044 4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 4.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 1.7949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1927 1.0062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1320 0.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 4.0483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 5.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.4235 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 1.4880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 1.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 -0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 2.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5013 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -1.9387 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 -1.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -2.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -2.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 -1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -1.9231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 -1.5074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6147 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5798 -1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6147 -2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 -3.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 -3.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 1 0 0 0 11 16 1 6 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 1 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 M END > CHEM003227 > chemdb > C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)C(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-MIGRVSMKSA-N > C27H44N7O20P3S > 911.659 > 911.157467109 > 20 > 81.00926506675063 > 0 > 11 > 0 > 0 > (3S)-5-{[2-(3-{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 > 193.70200000000008 > 24 > 0 > 4.10e+00 g/l > (3S)-5-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-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 > T3D4267 > 3-Hydroxy-3-methylglutaryl-CoA > 1553-55-5 > (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-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 > Organic Compound; Amine; Ether; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound $$$$