Mol:BMFYS6ESa003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 57 0 0 1 0 0 0 0 0999 V2000 6.2727 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -3.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -4.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -4.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7638 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7638 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4958 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2390 -0.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8322 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8377 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3619 -2.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1686 0.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3765 1.9543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5105 2.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7673 1.7851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7892 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2901 2.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4060 3.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1741 0.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1201 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2150 4.0366 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.8028 3.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6272 4.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0240 4.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1419 1.4578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9340 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3498 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1638 1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4946 0.9226 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2378 0.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7515 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 0.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 0.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9214 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4351 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 -1.0990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5309 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 -1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -2.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -2.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -3.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -3.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2219 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 -1.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 11 2 0 0 0 0 16 15 1 0 0 0 0 15 14 2 0 0 0 0 14 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 21 25 1 6 0 0 0 20 21 1 0 0 0 0 18 25 1 6 0 0 0 20 19 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 18 16 1 0 0 0 0 26 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 38 35 1 0 0 0 0 35 37 2 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 35 34 1 0 0 0 0 39 40 1 0 0 0 0 40 43 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 43 53 1 1 0 0 0 44 54 2 0 0 0 0 44 45 1 0 0 0 0 45 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 48 55 2 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 19 23 1 1 0 0 0 20 24 1 1 0 0 0 28 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 2 0 0 0 0 24 27 1 0 0 0 0 52 1 1 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 S SKP 7 ID BMFYS6ESa003 NAME Hexanoyl-CoA FORMULA C27H46N7O17P3S EXACTMASS 865.1883 AVERAGEMASS 865.6784 SMILES C([C@H](C(NCCC(NCCSC(=O)CCCCC)=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+C05270 M END