Mol:FL5FAAGL0069
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -3.0074 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 0.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 3.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 0.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -0.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -1.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -1.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 -2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -3.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -3.2502 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 S SKP 8 ID FL5FAAGL0069 KNApSAcK_ID C00005851 NAME Tiliroside CAS_RN 20316-62-5 FORMULA C30H26O13 EXACTMASS 594.137340918 AVERAGEMASS 594.51964 SMILES C(c(c5)ccc(O)c5)=CC(=O)OCC(O1)C(O)C(O)C(O)C(OC(=C2c(c4)ccc(c4)O)C(c(c(O)3)c(cc(O)c3)O2)=O)1 M END