Mol:FL2FACNI0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -0.0238 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -1.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -1.7753 0.0000 C 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 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 11 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 S SKP 8 ID FL2FACNI0006 KNApSAcK_ID C00008326 NAME Diplacone CAS_RN 73676-38-7 FORMULA C25H28O6 EXACTMASS 424.188588628 AVERAGEMASS 424.48622 SMILES c(c3)(O)c(cc(c3)C(C2)Oc(c(C(=O)2)1)cc(c(c(O)1)CC=C(C)CCC=C(C)C)O)O M END