Mol:FL3FE8GS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.0621 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 0.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 0.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 -0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -0.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 0.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 1.8480 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 18 1 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 18 1 0 0 0 0 17 28 1 0 0 0 0 3 29 1 0 0 0 0 2 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 24 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 31 32 33 M SBL 1 1 36 M SMT 1 ^COOH M SBV 1 36 0.6280 -0.5705 S SKP 5 ID FL3FE8GS0001 FORMULA C21H18O12 EXACTMASS 462.07982604 AVERAGEMASS 462.36042 SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)C=C(c(c(O)3)cccc3)2)c1O)O)O M END