Mol:FL5FACGL0064
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 -3.2425 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 1.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 2.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 1.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 2.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 0.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 3.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -1.5723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7829 -1.4221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8106 -0.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5200 -0.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1584 -0.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -1.1592 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3650 -2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -2.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -0.8201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -1.4410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1838 -1.4410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6430 -1.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.5082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4388 -2.5083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9797 -2.0640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3884 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 -1.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 -0.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -1.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -3.4142 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 15 19 1 0 0 0 0 8 20 1 0 0 0 0 3 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 20 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 33 31 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 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 45 1 0 0 0 0 48 51 1 0 0 0 0 47 52 1 0 0 0 0 28 53 1 0 0 0 0 53 54 1 0 0 0 0 35 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 55 56 M SBL 2 1 60 M SMT 2 CH2OH M SVB 2 60 0.9746 -3.0017 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 53 54 M SBL 1 1 58 M SMT 1 CH2OH M SVB 1 58 -1.7097 -0.7463 S SKP 8 ID FL5FACGL0064 KNApSAcK_ID C00005977 NAME Quercetin 3-(2'''-caffeylsophoroside) CAS_RN 162556-38-9 FORMULA C36H36O20 EXACTMASS 788.179993592 AVERAGEMASS 788.65904 SMILES O[C@H]([C@H](O)4)C(O[C@H]([C@H]4O[C@@H](C(OC(=O)C=Cc(c6)ccc(c6O)O)5)O[C@@H]([C@H](O)C5O)CO)OC(C(=O)1)=C(c(c3)ccc(c(O)3)O)Oc(c2)c(c(cc2O)O)1)CO M END
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