Mol:FL3FACCS0061
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 2.7542 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 1.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8435 2.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 31 24 1 0 0 0 0 32 28 1 0 0 0 0 7 25 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 39 44 1 0 0 0 0 31 33 1 0 0 0 0 S SKP 8 ID FL3FACCS0061 KNApSAcK_ID C00014103 NAME Orientin 2''-O-caffeate CAS_RN 220726-08-9 FORMULA C30H26O14 EXACTMASS 610.13225554 AVERAGEMASS 610.51904 SMILES O(C1c(c5O)c(c4c(c5)O)OC(=CC4=O)c(c3)cc(c(O)c3)O)C(CO)C(O)C(C1OC(=O)C=Cc(c2)ccc(O)c2O)O M END