Mol:FL4DQUNN0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 38 43 0 0 0 0 0 0 0 0999 V2000 -2.2326 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -0.1347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1491 0.4668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6700 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -1.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9569 1.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4350 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 0.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.0784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3812 1.0218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4302 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 2.2598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -1.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -2.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 0.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 -0.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -1.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -2.3930 0.0000 C 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 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 9 13 1 6 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 8 19 1 1 0 0 0 6 20 1 0 0 0 0 16 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 17 1 0 0 0 0 23 24 1 0 0 0 0 24 21 1 0 0 0 0 16 25 1 6 0 0 0 17 26 1 6 0 0 0 22 27 1 1 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 30 33 1 0 0 0 0 15 34 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 1 0 0 0 31 37 1 0 0 0 0 37 38 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 37 38 M SBL 1 1 42 M SMT 1 OCH3 M SVB 1 42 2.0249 -1.5994 S SKP 8 ID FL4DQUNN0001 KNApSAcK_ID C00008664 NAME Silydianin CAS_RN 29782-68-1 FORMULA C25H22O10 EXACTMASS 482.121296924 AVERAGEMASS 482.43618000000004 SMILES c(O)(c(OC)6)ccc(c6)[C@@](C=32)([C@@](C1)([C@](CC3[C@@H](O5)[C@H](C(=O)c(c54)c(cc(O)c4)O)O)([H])[C@](O)(C2=O)O1)[H])[H] M END