Mol:FL5FFAGS0009
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -3.4820 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 0.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 -1.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 0.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 1.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 1.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 0.6640 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 9 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 3 20 1 0 0 0 0 21 15 1 0 0 0 0 6 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 24 21 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SBV 1 35 -5.0843 3.3205 S SKP 8 ID FL5FFAGS0009 KNApSAcK_ID C00005344 NAME Herbacetin 4'-glucoside CAS_RN 74355-98-9 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES c(c1)(O)c(C2=O)c(OC(c(c3)ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)=C2O)c(O)c(O)1 M END
</pre>