Mol:FL4DACNI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 39 0 0 0 0 0 0 0 0999 V2000 -1.8367 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -1.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -1.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 -0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -0.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 1.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 1.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 1.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 -1.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -2.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -2.2556 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 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 16 19 1 0 0 0 0 20 17 1 0 0 0 0 8 21 1 1 0 0 0 22 6 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 28 1 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 30 32 1 0 0 0 0 14 33 1 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 35 37 1 0 0 0 0 S SKP 8 ID FL4DACNI0002 KNApSAcK_ID C00008638 NAME Petalostemumol CAS_RN 152253-68-4 FORMULA C30H36O7 EXACTMASS 508.246103506 AVERAGEMASS 508.60264000000006 SMILES C(Cc(c(C(O2)C(C(c(c(O)3)c2c(CC=C(C)C)c(O)c3)=O)O)1)cc(O)c(O)c1CC=C(C)C)=C(C)C M END