Mol:FL5FEAGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.6829 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 -1.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8046 -1.5925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2039 -1.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6243 -1.3526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0454 -0.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.2087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8859 -0.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -1.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 -0.1431 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 19 15 1 0 0 0 0 3 20 1 0 0 0 0 2 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 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 21 1 0 0 0 0 8 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 CH2OH M SVB 2 36 -2.3248 -0.7666 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 1.9407 -0.9096 S SKP 8 ID FL5FEAGS0003 KNApSAcK_ID C00005312 NAME 6-Hydroxykaempferol 3-methyl ether 6-glucoside CAS_RN 76060-28-1 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES O=C(C(OC)=3)c(c(OC3c(c4)ccc(c4)O)1)c(O)c(O[C@H](O2)[C@@H](O)[C@H]([C@H](C(CO)2)O)O)c(c1)O M END