Mol:FL631GNS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -2.2456 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 1.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 2.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -1.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -2.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -2.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -0.8517 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 5 1 0 0 0 0 1 11 1 0 0 0 0 9 12 1 1 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 16 18 1 0 0 0 0 8 19 1 6 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 S SKP 8 ID FL631GNS0004 KNApSAcK_ID C00008895 NAME ent-Robinetinidol 3-O-gallate CAS_RN 17445-91-9 FORMULA C22H18O10 EXACTMASS 442.089996796 AVERAGEMASS 442.37232000000006 SMILES Oc(c(O)1)cc(C(=O)OC(C3c(c4)cc(O)c(O)c(O)4)Cc(c(O3)2)ccc(c2)O)cc(O)1 M END