Mol:FL5F1CGL0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -1.1604 -0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 0.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -1.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 0.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -1.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 1.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -0.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -1.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -1.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -1.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 0.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 -0.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -1.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.4153 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 8 19 1 0 0 0 0 20 15 1 0 0 0 0 16 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 19 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 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 18 1 0 0 0 0 25 40 1 0 0 0 0 40 41 1 0 0 0 0 36 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 CH2OH M SBV 1 44 -6.1758 3.5321 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 ^CH2OH M SBV 2 46 -6.7091 4.4855 S SKP 8 ID FL5F1CGL0002 KNApSAcK_ID C00005303 NAME Fisetin 3,7-diglucoside CAS_RN 83086-31-1 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES OC(C1Oc(c5)ccc(c35)C(=O)C(=C(c(c4)ccc(O)c4O)O3)OC(O2)C(O)C(O)C(C2CO)O)C(O)C(O)C(O1)CO M END
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