Mol:FL1A1CGS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0120 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 -0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 0.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -0.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -1.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 0.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 -0.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 0.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 0.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 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 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 7 19 2 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 10 1 0 0 0 0 16 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 ^CH2OH M SBV 1 33 -6.7382 4.3051 S SKP 8 ID FL1A1CGS0001 KNApSAcK_ID C00008043 NAME Sulfurein CAS_RN 531-63-5 FORMULA C21H20O10 EXACTMASS 432.10564686 AVERAGEMASS 432.37749999999994 SMILES c(c1O)c(C=c(c4=O)oc(c43)cc(cc3)OC(O2)C(O)C(O)C(O)C2CO)ccc1O M END
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