Mol:FL7AACGL0116
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 45 0 0 0 0 0 0 0 0999 V2000 -2.5642 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 2.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 2.8071 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0703 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 4.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 2.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 0.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 2.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -0.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 -2.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 -1.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 0.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 -0.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -3.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -4.0804 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 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 13 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 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 18 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 28 1 0 0 0 0 34 38 2 0 0 0 0 32 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 S SKP 8 ID FL7AACGL0116 KNApSAcK_ID C00014777 NAME Cyanidin 3-(6''-dioxalylglucoside) CAS_RN 398454-26-7 FORMULA C25H21O17 EXACTMASS 593.077874246 AVERAGEMASS 593.42404 SMILES OC(C1O)C(O)C(COC(=O)C(=O)OC(C(O)=O)=O)OC1Oc(c4)c([o+1]c(c43)cc(cc3O)O)c(c2)cc(c(c2)O)O M END
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