Mol:Barbaloin
From Metabolomics.JP
(Difference between revisions)
(New page: ACD/Labs11090715053D 32 35 0 0 1 0 0 0 0 0 1 V2000 21.5826 -12.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5826 -13.9009 0.0000 C 0 0 0 0 0...) |
Latest revision as of 09:28, 9 December 2009
ACD/Labs11090715053D 32 35 0 0 1 0 0 0 0 0 1 V2000 21.5826 -12.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5826 -13.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4307 -11.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4307 -14.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2789 -12.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2789 -13.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7344 -11.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1271 -11.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0214 -12.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4306 -10.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4306 -15.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5824 -16.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2787 -16.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5823 -17.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2787 -17.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4305 -18.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8861 -16.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8861 -17.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7342 -15.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7342 -18.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1270 -15.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9753 -16.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1270 -18.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9753 -17.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0379 -15.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1897 -16.5609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7342 -19.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4304 -19.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1270 -19.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7344 -14.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2930 -15.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5825 -15.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 1 7 1 6 0 0 0 5 8 1 6 0 0 0 8 9 1 0 0 0 0 3 10 1 1 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 4 11 1 0 0 0 0 18 17 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 12 2 0 0 0 0 21 13 1 0 0 0 0 15 13 2 0 0 0 0 22 21 2 0 0 0 0 23 15 1 0 0 0 0 24 22 1 0 0 0 0 24 23 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 16 28 2 0 0 0 0 23 29 1 0 0 0 0 2 30 1 1 0 0 0 4 31 1 1 0 0 0 11 32 1 1 0 0 0 S SKP 5 ID Barbaloin FORMULA C21H22O9 EXACTMASS 418.126382302 AVERAGEMASS 418.39398 SMILES OCc(c4)cc(c(c(O)4)2)C([H])(c(c3)c(c(O)cc3)C(=O)2)C([H])(O1)C(O)C(O)C(O)C(CO)1 M END
