Mol:FL7AACGL0007
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -3.0368 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.1317 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2555 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 2.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -0.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 2.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -1.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0404 -2.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1050 -1.6888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0477 -1.1512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4335 -0.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2809 -1.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -3.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -1.5764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6336 -2.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2304 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9171 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4315 -1.2362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8347 -1.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 0.0445 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 8 20 1 0 0 0 0 15 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 20 1 0 0 0 0 25 30 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 33 39 1 0 0 0 0 31 29 1 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 0 0 0 0 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 SVB 2 46 2.8784 -1.227 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 SVB 1 44 -0.5191 -2.3083 S SKP 8 ID FL7AACGL0007 KNApSAcK_ID C00006659 NAME Cyanidin 3-laminaribioside CAS_RN 214424-04-1 FORMULA C27H31O16 EXACTMASS 611.161209944 AVERAGEMASS 611.52544 SMILES Oc(c(O)5)ccc(c5)c([o+1]1)c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)CO)cc(c2O)c1cc(O)c2 M END
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