Mol:FL3FACCS0025
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -0.8095 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -2.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -0.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 -0.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 1.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 2.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 0.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -2.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 1.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 1.0699 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 1 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 13 9 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 6 23 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 28 1 0 0 0 0 15 38 1 0 0 0 0 3 39 1 0 0 0 0 34 40 1 0 0 0 0 40 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 ^CH2OH M SBV 1 44 -6.8550 6.1966 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 CH2OH M SBV 2 46 -5.9413 5.7100 S SKP 8 ID FL3FACCS0025 KNApSAcK_ID C00006200 NAME Flavocannabiside CAS_RN 64661-76-3 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES C(C(C1O)OC(OC(C(O)2)C(c(c34)c(cc(c3C(C=C(c(c5)ccc(O)c5O)O4)=O)O)O)OC(C2O)CO)C(O)C(O)1)O M END
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