Mol:FL5FACGS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.4176 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3021 -0.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 0.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 -0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -0.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -0.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -0.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 0.0089 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 3 19 1 0 0 0 0 20 15 1 0 0 0 0 8 21 1 0 0 0 0 16 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 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 18 1 0 0 0 0 28 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 -4.8023 4.2800 S SKP 8 ID FL5FACGS0014 KNApSAcK_ID C00005382 NAME Quercimeritrin CAS_RN 491-50-9 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES c(O)(c(O)4)ccc(c4)C(=C3O)Oc(c1)c(C3=O)c(cc(OC(O2)C(O)C(O)C(O)C2CO)1)O M END