Mol:FL5FAAGS0120
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 62 67 0 0 0 0 0 0 0 0999 V2000 1.0705 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 5.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 4.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 4.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 2.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 2.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 4.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 2.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 5.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 2.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 1.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 1.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 0.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 1.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -0.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -0.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -1.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -1.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 -1.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -3.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -4.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -5.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -5.3619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -5.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 5 20 1 0 0 0 0 16 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 1 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 39 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 54 1 0 0 0 0 57 60 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 25 19 1 0 0 0 0 32 42 1 0 0 0 0 S SKP 8 ID FL5FAAGS0120 KNApSAcK_ID C00013787 NAME Kaempferol 3-(2''-feruloylglucosyl)-(1->2)-(6''-malonylglucoside) CAS_RN 219745-02-5 FORMULA C40H40O22 EXACTMASS 872.201122964 AVERAGEMASS 872.7324 SMILES c(c6)(cc(OC)c(O)c6)C=CC(=O)OC(C1O)C(OC(C(OC(=C(c(c5)ccc(c5)O)4)C(c(c(O4)3)c(cc(c3)O)O)=O)2)C(O)C(O)C(COC(=O)CC(O)=O)O2)OC(C(O)1)CO M END