Mol:COX00022
From Metabolomics.JP
2882 CDK 9/16/09,17:0 50 53 0 0 0 0 0 0 0 0999 V2000 8.5807 -0.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 2.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2639 -3.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7012 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2177 -5.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4861 -5.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 6.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4408 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4328 -2.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2870 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3508 -0.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 3.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5555 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2085 -2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 5.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2406 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 4.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5323 -3.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3866 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3634 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 1.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2015 0.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8110 0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3529 1.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9624 2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3628 -0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 3.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7344 -2.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 6.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7857 -0.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 5.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -0.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9884 -4.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2033 -6.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 46 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 33 1 0 0 0 0 8 49 1 0 0 0 0 9 34 1 0 0 0 0 9 50 1 0 0 0 0 10 33 2 0 0 0 0 11 34 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 40 1 0 0 0 0 22 28 1 0 0 0 0 22 41 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 S SKP 6 NAME Cromolyn ID COX00022 FORMULA C23H16O11 EXACTMASS 468.069261354 AVERAGEMASS 468.36654000000004 SMILES [H]OC(=O)C(O4)=C([H])C(=O)c(c41)c(OC([H])([H])C([H])(O[H])C([H])([H])Oc(c([H])2)c(C(=O)3)c(OC(C(=O)O[H])=C([H])3)c([H])c([H])2)c([H])c([H])c([H])1 M END