Mol:FL5FAAGA0032
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -2.6863 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 1.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 2.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 1.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 2.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 3.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 3.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 3.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 1.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 0.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 1.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 1.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 1.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 -2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -3.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -2.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -2.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 -3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 -2.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -3.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 1.4719 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 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 27 28 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 30 20 1 0 0 0 0 23 36 1 0 0 0 0 22 39 1 0 0 0 0 29 40 1 0 0 0 0 40 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 47 51 1 0 0 0 0 48 52 1 0 0 0 0 25 29 1 0 0 0 0 26 53 1 0 0 0 0 34 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 54 55 M SBL 1 1 59 M SMT 1 CH2OH M SBV 1 59 -6.8580 6.3300 S SKP 8 ID FL5FAAGA0032 KNApSAcK_ID C00005875 NAME Kaempferol 3-(6'''-caffeylglucosyl)-(1->2)-galactoside CAS_RN 107140-37-4 FORMULA C36H36O19 EXACTMASS 772.18507897 AVERAGEMASS 772.6596400000001 SMILES C(OC(C(O)6)C(OC(C6O)CO)OC(C3=O)=C(c(c5)ccc(O)c5)Oc(c4)c3c(cc4O)O)(C(O)2)OC(C(C(O)2)O)COC(C=Cc(c1)cc(O)c(c1)O)=O M END