Mol:FL3FACCS0034
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 41 45 0 0 0 0 0 0 0 0999 V2000 -0.6029 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -0.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 0.3147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4137 -0.3246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8981 -0.0153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2381 -0.1390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6919 0.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 0.0879 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3938 0.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -0.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 2.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -2.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -2.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 1.2712 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 3 11 1 0 0 0 0 1 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 19 1 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 2 1 0 0 0 0 17 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 35 38 1 0 0 0 0 7 39 2 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 CH2OH M SVB 1 44 -2.4498 0.975 S SKP 8 ID FL3FACCS0034 KNApSAcK_ID C00006257 NAME Isoorientin 2''-p-hydroxybenzoate CAS_RN 67308-38-7 FORMULA C28H24O13 EXACTMASS 568.121690854 AVERAGEMASS 568.48236 SMILES c(c5O)(ccc(c5)C(O1)=CC(=O)c(c2O)c1cc(c2[C@@H]([C@H]3OC(c(c4)ccc(c4)O)=O)OC([C@H](O)[C@@H]3O)CO)O)O M END