Mol:FL5FCAGA0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -3.5505 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -1.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -1.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -1.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 1.5982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6799 1.0772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2584 1.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 1.0772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1412 1.5982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5627 1.4329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8347 1.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.9387 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1124 -1.4597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6909 -1.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -1.4597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5737 -0.9387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9952 -1.1039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1455 -1.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -0.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -2.5771 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 20 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 31 18 1 0 0 0 0 22 20 1 0 0 0 0 1 39 1 0 0 0 0 39 40 1 0 0 0 0 24 41 1 0 0 0 0 41 42 1 0 0 0 0 33 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 1.6258 -1.433 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 CH2OH M SVB 2 45 3.1933 1.1039 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 OCH3 M SVB 1 43 -3.9078 0.6812 S SKP 8 ID FL5FCAGA0004 KNApSAcK_ID C00005280 NAME Rhamnocitrin 3-galactoside-4'-glucoside CAS_RN 101959-23-3 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES c(c5)(cc(O2)c(c(O)5)C(C(=C2c(c4)ccc(c4)O[C@H](O3)C(O)C(O)[C@@H](O)[C@H]3CO)O[C@H](O1)C(C(O)[C@H]([C@H]1CO)O)O)=O)OC M END
</pre>