Mol:BMFYB5CAa008
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 58 60 0 0 1 0 0 0 0 0999 V2000 2.6691 -4.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -3.9388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9855 -3.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -3.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -3.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -4.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3208 -2.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4548 -1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4548 -0.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3208 -0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1868 -0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1868 -1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9300 -0.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5232 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5287 0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0528 -2.3736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8596 1.3477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0675 2.3258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2015 2.8258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4583 2.1567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4802 2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9810 2.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0969 3.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8651 1.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8110 1.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9060 4.4081 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.4937 3.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7150 4.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3182 5.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8329 1.8294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.6250 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0408 2.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8547 2.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1856 1.2941 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9288 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4425 1.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5165 0.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5383 0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8692 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6124 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1261 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2001 -0.7274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2219 -0.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 -1.2626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5747 -1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9055 -1.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 -2.3331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -2.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -2.6604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 -1.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9129 0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 -0.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 14 2 0 0 0 0 19 18 1 0 0 0 0 18 17 2 0 0 0 0 17 15 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 24 28 1 6 0 0 0 23 24 1 0 0 0 0 21 28 1 6 0 0 0 23 22 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 21 19 1 0 0 0 0 29 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 41 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 42 1 0 0 0 0 38 37 1 0 0 0 0 42 43 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 46 47 1 0 0 0 0 46 56 1 1 0 0 0 47 57 2 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 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 58 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 1 0 0 0 31 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 27 30 1 0 0 0 0 55 5 1 0 0 0 0 5 4 1 0 0 0 0 5 10 2 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 3 9 1 6 0 0 0 3 6 1 1 0 0 0 1 8 1 0 0 0 0 1 7 2 0 0 0 0 2 1 1 0 0 0 0 S SKP 7 ID BMFYB5CAa008 NAME (S)-3-Hydroxy-3-methyl-glutaryl-CoA FORMULA C27H44N7O20P3S EXACTMASS 911.1574 AVERAGEMASS 911.6607 SMILES C([C@H](C(NCCC(NCCSC(C[C@@](C)(O)CC(O)=O)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00356 M END
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