Mol:FL7AADGA0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -2.2797 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -0.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 0.7432 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.5016 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 0.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 1.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -1.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -0.3864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0744 -1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7811 -0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8597 -0.3864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1529 -0.5884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7593 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -1.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 -1.5585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1310 -2.0155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6324 -1.8216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1128 -1.8274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5009 -1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 -1.6497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9224 -1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -2.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 2.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 -0.7549 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 20 22 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 19 1 0 0 0 0 15 41 1 0 0 0 0 41 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 -3.2798 -0.9226 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 30 31 M SBL 2 1 32 M SMT 2 CH2OH M SVB 2 32 3.166 -1.023 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 OCH3 M SVB 1 45 1.352 2.3012 S SKP 8 ID FL7AADGA0002 KNApSAcK_ID C00006687 NAME Peonidin 3-galactoside-5-glucoside CAS_RN - FORMULA C28H33O16 EXACTMASS 625.176860008 AVERAGEMASS 625.55202 SMILES [o+1](c3c(c5)ccc(O)c5OC)c(c2)c(cc(O[C@@H](C(O)4)O[C@@H]([C@H](O)C4O)CO)3)c(cc2O)O[C@@H]([C@@H](O)1)OC([C@@H]([C@H](O)1)O)CO M END
</pre>