Mol:FL7AACGL0050
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -2.0001 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 1.1416 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.7812 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 -1.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -1.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -0.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -2.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 -2.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -0.7983 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 15 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 27 31 1 0 0 0 0 25 19 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 33 20 1 0 0 0 0 31 42 1 0 0 0 0 41 43 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 44 45 1 0 0 0 0 44 54 2 0 0 0 0 43 44 1 0 0 0 0 49 55 1 0 0 0 0 S SKP 8 ID FL7AACGL0050 KNApSAcK_ID C00006821 NAME Cyanidin 3-(6''-caffeylglucoside)-5-glucoside CAS_RN 68341-44-6 FORMULA C36H37O19 EXACTMASS 773.192904002 AVERAGEMASS 773.66758 SMILES c(c6)(ccc(c(O)6)O)c([o+1]3)c(OC(C4O)OC(COC(C=Cc(c5)ccc(c(O)5)O)=O)C(C4O)O)cc(c13)c(OC(O2)C(O)C(O)C(O)C2CO)cc(O)c1 M END
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