Mol:FL5FABNI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 30 0 0 0 0 0 0 0 0999 V2000 -2.3202 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -0.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 -1.4449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 1.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -2.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.4090 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 3 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 OCH3 M SBV 1 29 -8.2255 4.0120 S SKP 8 ID FL5FABNI0002 KNApSAcK_ID C00005118 NAME Icaritin CAS_RN - FORMULA C21H22O7 EXACTMASS 386.136553058 AVERAGEMASS 386.39518 SMILES C(C)(C)(O)CCc(c12)c(O)cc(c1C(C(O)=C(c(c3)ccc(OC)c3)O2)=O)O M END