Mol:FL1DA9NR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 35 0 0 0 0 0 0 0 0999 V2000 1.6703 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -1.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -1.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 0.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 1.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 0.5003 0.0000 H 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 12 2 0 0 0 0 12 13 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 10 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 19 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 22 1 0 0 0 0 23 26 1 0 0 0 0 26 18 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 29 1 1 0 0 0 22 30 1 1 0 0 0 20 31 1 6 0 0 0 S SKP 8 ID FL1DA9NR0001 KNApSAcK_ID C00007133 NAME Rubranine CAS_RN 31759-29-2 FORMULA C25H26O4 EXACTMASS 390.18310931999997 AVERAGEMASS 390.47153999999995 SMILES C(C)(C)(O2)C(C5)([H])C(c13)(CC(C)(C5)Oc(cc(O)c(C(=O)C=Cc(c4)cccc4)c23)1)[H] M END