Mol:FL5FAAGA0020
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 54 59 0 0 0 0 0 0 0 0999 V2000 -1.3339 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -0.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -0.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 1.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 2.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 -0.8033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4027 -0.4157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6157 -1.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -1.9111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0741 -2.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8611 -1.5533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8812 -0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -1.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -2.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 0.4495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2559 -0.1345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8930 0.1133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5077 0.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0610 0.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5037 0.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -0.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 1.0282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8501 0.3476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1076 0.6363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3293 0.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9118 1.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 0.8220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0795 0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6822 -0.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -2.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 2.2025 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 21 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 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 28 31 1 0 0 0 0 34 39 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 40 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 19 1 0 0 0 0 25 49 1 0 0 0 0 49 50 1 0 0 0 0 45 51 1 0 0 0 0 51 52 1 0 0 0 0 35 53 1 0 0 0 0 53 54 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 53 54 M SBL 3 1 58 M SMT 3 CH2OH M SVB 3 58 4.8863 0.2378 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 51 52 M SBL 2 1 56 M SMT 2 CH2OH M SVB 2 56 -3.7664 1.7471 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 49 50 M SBL 1 1 54 M SMT 1 CH2OH M SVB 1 54 1.0945 -2.1457 S SKP 8 ID FL5FAAGA0020 KNApSAcK_ID C00005222 NAME Kaempferol 3-glucosyl-(1->2)-galactoside-7-glucoside;3-[(2-O-beta-D-Glucopyranosyl-beta-D-galactopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CAS_RN 142235-82-3 FORMULA C33H40O21 EXACTMASS 772.206208342 AVERAGEMASS 772.6581 SMILES c(c5)(O)c(c1cc(O[C@@H]([C@@H](O)6)OC(CO)[C@H](O)[C@@H]6O)5)C(C(O[C@H](O4)C(C(O)[C@H]([C@@H](CO)4)O)O[C@@H](O3)[C@@H]([C@H](O)[C@@H](C(CO)3)O)O)=C(c(c2)ccc(O)c2)O1)=O M END
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