Mol:FL3FADCS0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -0.0085 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 0.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 1.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 1.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 0.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 1.5276 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 8 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 2 0 0 0 0 1 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 7 26 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 30 1 0 0 0 0 S SKP 8 ID FL3FADCS0023 KNApSAcK_ID C00014068 NAME Scoparin 6''-O-glucoside CAS_RN 605652-87-7 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES OC(C1c(c34)c(cc(c3C(=O)C=C(c(c5)ccc(c5OC)O)O4)O)O)C(C(O)C(COC(O2)C(O)C(C(O)C(CO)2)O)O1)O M END