Mol:FLIAAANF0003
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.3095 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 1.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -0.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -0.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3106 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 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 11 2 0 0 0 0 1 2 1 0 0 0 0 7 17 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 15 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 22 32 1 0 0 0 0 21 33 1 0 0 0 0 S SKP 8 ID FLIAAANF0003 KNApSAcK_ID C00009927 NAME Lupinisoflavone M CAS_RN 128700-28-7 FORMULA C25H28O8 EXACTMASS 456.17841787199995 AVERAGEMASS 456.48502 SMILES c(c2C(C4=O)=COc(c43)cc(c(c3O)CC(O)C(C)(C)O)O)cc(c(c2)1)OC(C1)C(C)(C)O M END
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