Mol:FL4DACNI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0427 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -0.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -1.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 1.6733 0.0000 O 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 16 20 1 0 0 0 0 6 21 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 22 1 1 0 0 0 0 17 32 1 0 0 0 0 S SKP 8 ID FL4DACNI0003 KNApSAcK_ID C00008654 NAME Diplacol CAS_RN 76556-05-3 FORMULA C25H28O7 EXACTMASS 440.18350325 AVERAGEMASS 440.48562000000004 SMILES c(c(C(C(O)3)Oc(c(C(=O)3)2)cc(c(CC=C(C)CCC=C(C)C)c2O)O)1)cc(c(c1)O)O M END