Mol:FL3FAACS0044
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.6712 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 0.9831 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 3 13 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 14 9 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 6 24 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 26 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 -6.8127 5.7675 S SKP 8 ID FL3FAACS0044 KNApSAcK_ID C00006369 NAME Vitexin 2''-acetate CAS_RN 264142-91-8 FORMULA C23H22O11 EXACTMASS 474.116211546 AVERAGEMASS 474.41418000000004 SMILES C(=C4)(Oc(c3C4=O)c(c(O)cc(O)3)C(C(OC(C)=O)2)OC(C(C(O)2)O)CO)c(c1)ccc(c1)O M END