Mol:FL1DA9NN0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -1.6446 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -1.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 -0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 0.8919 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 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 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 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 24 25 2 0 0 0 0 25 20 1 0 0 0 0 19 6 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 19 1 0 0 0 0 27 29 2 0 0 0 0 S SKP 8 ID FL1DA9NN0001 KNApSAcK_ID C00007967 NAME Calomelanol D-1 CAS_RN 73810-61-4 FORMULA C24H20O5 EXACTMASS 388.13107375 AVERAGEMASS 388.4126 SMILES C(C(c(c32)c(cc(c(C(c(c4)cccc4)CC(=O)O3)2)O)O)=O)Cc(c1)cccc1 M END