Mol:FL4DAENI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 35 0 0 0 0 0 0 0 0999 V2000 -0.4000 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 -0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -1.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 0.6583 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 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 19 1 0 0 0 0 6 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 1 1 0 0 0 0 17 31 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 34 M SMT 1 OCH3 M SBV 1 34 -6.0882 4.6865 S SKP 8 ID FL4DAENI0001 KNApSAcK_ID C00008655 NAME Diplacol 4'-methylether CAS_RN 102818-90-6 FORMULA C26H30O7 EXACTMASS 454.199153314 AVERAGEMASS 454.5122 SMILES C(c23)(=O)C(C(Oc2cc(c(c3O)CC=C(CCC=C(C)C)C)O)c(c1)ccc(OC)c1O)O M END