Mol:FL7AACGL0040
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 50 54 0 0 0 0 0 0 0 0999 V2000 -3.8402 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 1.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 1.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 2.2723 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2681 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 3.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 3.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 2.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 3.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -0.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -0.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 -1.9380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -3.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -0.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 0.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 4.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -4.1142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -2.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 2.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -3.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -3.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -4.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 27 30 1 0 0 0 0 22 20 1 0 0 0 0 15 39 1 0 0 0 0 29 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 44 1 0 0 0 0 24 43 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 34 45 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 41 48 1 0 0 0 0 M CHG 1 10 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 48 M SMT 1 ^ CH2OH M SBV 1 48 0.0928 0.7987 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 45 46 47 M SBL 2 1 51 M SMT 2 COOH M SBV 2 51 -0.7229 0.0000 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 3 48 49 50 M SBL 3 1 54 M SMT 3 COOH M SBV 3 54 -0.6920 0.4083 S SKP 5 ID FL7AACGL0040 FORMULA C30H31O20 EXACTMASS 711.1408684319999 AVERAGEMASS 711.55514 SMILES C(C(O)=O)C(=O)OC(C4O)C(OC(C4OC(O5)C(O)C(C(C5C(O)=O)O)O)Oc(c2)c([o+1]c(c3)c(c(cc3O)O)2)c(c1)cc(O)c(c1)O)CO M END
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