Mol:FL6DAGGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -2.6989 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -1.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 0.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 1.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 -1.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 1.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -0.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -1.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -1.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 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 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 7 17 1 0 0 0 0 18 1 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 15 22 1 0 0 0 0 13 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 24 1 0 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 21 25 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 CH2OH M SBV 1 36 -4.2599 4.0547 S SKP 8 ID FL6DAGGS0001 KNApSAcK_ID C00009020 NAME Diospyrin CAS_RN 27838-81-9 FORMULA C21H24O13 EXACTMASS 484.121690854 AVERAGEMASS 484.40746 SMILES O(C(C3c(c4)cc(O)c(O)c(O)4)C(O)c(c(O3)2)c(cc(O)c2)O)C(C(O)1)OC(CO)C(O)C1O M END