Mol:FL1DACGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -0.5914 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 2.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 3.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 2.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 4.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 1.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 0.4040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8159 -0.0531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3173 0.1408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7976 0.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1858 0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 0.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6072 0.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 1.2076 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 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 8 17 2 0 0 0 0 1 18 1 0 0 0 0 14 19 1 0 0 0 0 5 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 18 1 0 0 0 0 13 30 1 0 0 0 0 26 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 33 M SMT 1 CH2OH M SVB 1 33 -2.9647 1.0399 S SKP 8 ID FL1DACGS0001 KNApSAcK_ID C00007993 NAME Sieboldin CAS_RN 18777-73-6 FORMULA C21H24O11 EXACTMASS 452.13186161 AVERAGEMASS 452.40866 SMILES c(c(O)1)(O)ccc(CCC(c(c3O)c(cc(c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)O)=O)c1 M END