Mol:FLIA2CNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -2.1879 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3774 1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9998 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0597 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6619 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3176 2.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -0.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8190 1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6381 2.3933 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 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 1 18 1 0 0 0 0 13 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 2.1039 -0.6772 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -2.8184 0.6284 S SKP 8 ID FLIA2CNS0002 KNApSAcK_ID C00009407 NAME Odoratin CAS_RN 53948-00-8 FORMULA C17H14O6 EXACTMASS 314.07903818 AVERAGEMASS 314.28945999999996 SMILES COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c1)c(O2)cc(O)c(OC)1 M END
