Mol:FL3FACGS0028
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -0.4731 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -1.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -1.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 0.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 -2.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -2.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 1.4985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 2.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 0.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 -0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -1.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -1.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -0.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -1.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 0.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 0.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 0.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 1.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 0.0555 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 3 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 1 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 21 34 1 0 0 0 0 39 25 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 36 40 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 27 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 40 41 42 M SBL 1 1 46 M SMT 1 ^ COOH M SBV 1 46 0.4947 -0.4278 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 43 44 45 M SBL 2 1 49 M SMT 2 ^ COOH M SBV 2 49 0.4947 -0.4690 S SKP 5 ID FL3FACGS0028 FORMULA C27H26O18 EXACTMASS 638.111914028 AVERAGEMASS 638.4845399999999 SMILES O(C=4c(c5)cc(c(c5)O)O)c(c(C(=O)C4)3)cc(cc3O)OC(O1)C(OC(O2)C(O)C(C(C2C(O)=O)O)O)C(O)C(C1C(O)=O)O M END
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