Mol:FL3FECGS0022
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 1.2129 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -1.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -3.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 0.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 0.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 -1.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -2.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 -2.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -0.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 2.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9777 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -0.1914 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 16 18 1 0 0 0 0 19 15 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 2 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 21 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 31 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 28 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 55 56 M SBL 1 1 60 M SMT 1 CH2OH M SBV 1 60 -5.3805 4.5378 S SKP 8 ID FL3FECGS0022 KNApSAcK_ID C00004397 NAME 6-Hydroxyluteoin-7-(6'''-caffeylsophoroside) CAS_RN 113720-07-3 FORMULA C36H36O20 EXACTMASS 788.179993592 AVERAGEMASS 788.65904 SMILES C(C(O)4)(C(OC(C(O)6)OC(C(O)C(O)6)COC(=O)C=Cc(c5)cc(O)c(c5)O)C(OC(CO)4)Oc(c3)c(O)c(O)c(c31)C(C=C(c(c2)ccc(c2O)O)O1)=O)O M END
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