Mol:FL2FEAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.9563 1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 1.4847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2874 1.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 1.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 2.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 0.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -2.2867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9003 -1.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1082 -1.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1138 -0.8652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4886 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -1.7076 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4420 -2.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -2.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -1.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -2.5446 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 7 17 2 0 0 0 0 18 1 1 0 0 0 0 14 19 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 20 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -1.6403 -1.6949 S SKP 8 ID FL2FEAGS0001 KNApSAcK_ID C00008231 NAME Carthamidin 5-glucoside CAS_RN 519-39-1 FORMULA C21H22O11 EXACTMASS 450.116211546 AVERAGEMASS 450.39278 SMILES [C@@H]([C@@H]1Oc(c42)c(O)c(O)cc2OC(CC4=O)c(c3)ccc(O)c3)(O)[C@@H](O)[C@@H](O)C(O1)CO M END