Mol:FL7AACGL0011
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -1.6972 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 0.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.2526 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0841 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 0.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 1.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 0.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -1.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 0.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -0.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 -0.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -0.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -1.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -0.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 0.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -1.8890 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 15 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 31 32 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 31 1 0 0 0 0 31 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 32 30 1 0 0 0 0 30 8 1 0 0 0 0 26 40 1 0 0 0 0 40 41 1 0 0 0 0 34 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 ^CH2OH M SBV 1 44 -5.9225 5.4242 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 CH2OH M SBV 2 46 -5.3059 5.0525 S SKP 8 ID FL7AACGL0011 KNApSAcK_ID C00006666 NAME Seranin CAS_RN 64963-53-7 FORMULA C27H31O16 EXACTMASS 611.161209944 AVERAGEMASS 611.52544 SMILES Oc(c(O)5)ccc(c5)c(c3OC(O4)C(C(O)C(C4CO)O)O)[o+1]c(c1)c(c3)c(cc1OC(C(O)2)OC(CO)C(O)C2O)O M END
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