Mol:FL1AACGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5070 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 1.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 1.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 0.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -0.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -1.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 -1.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -0.3973 0.0000 O 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 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 0 0 0 0 11 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 15 18 1 0 0 0 0 7 19 2 0 0 0 0 16 20 1 0 0 0 0 6 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 21 25 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 SBV 1 34 -7.4807 6.7327 S SKP 8 ID FL1AACGS0001 KNApSAcK_ID C00008045 NAME Cernuoside CAS_RN 480-69-3 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES C(C1Oc(c32)cc(O)cc2oc(=Cc(c4)ccc(c4O)O)c3=O)(O)C(O)C(O)C(O1)CO M END