Mol:FL5FABGI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 -1.0670 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 -0.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -1.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 0.6222 0.0000 C 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 3 18 1 0 0 0 0 8 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 1 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 26 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 20 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 15 37 1 0 0 0 0 37 38 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 35 36 M SBL 1 1 38 M SMT 1 ^CH2OH M SBV 1 38 -5.2207 4.3263 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 37 38 M SBL 2 1 40 M SMT 2 OCH3 M SBV 2 40 -4.3710 4.3077 S SKP 8 ID FL5FABGI0002 KNApSAcK_ID C00005819 NAME Icariside I CAS_RN 56725-99-6 FORMULA C27H30O11 EXACTMASS 530.1788118019999 AVERAGEMASS 530.5205000000001 SMILES c(c4)c(ccc4OC)C(=C(O)3)Oc(c(C3=O)2)c(c(cc(O)2)OC(O1)C(C(C(O)C(CO)1)O)O)CC=C(C)C M END