Mol:FL7AACGL0045
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 49 53 0 0 0 0 0 0 0 0999 V2000 -2.1895 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 0.8997 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.5918 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 1.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -2.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -0.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -0.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -0.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -1.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -1.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -2.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 -0.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -0.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.6075 0.0000 C 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 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 31 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 S SKP 8 ID FL7AACGL0045 KNApSAcK_ID C00006816 NAME Cyanidin 3,5-di-(6-acetylglucoside) CAS_RN 161992-98-9 FORMULA C31H35O18 EXACTMASS 695.182339316 AVERAGEMASS 695.5988 SMILES OC(C1O)C(O)C(COC(C)=O)OC1Oc(c24)cc(cc([o+1]c(c(OC(O5)C(C(C(O)C5COC(C)=O)O)O)c4)c(c3)cc(c(O)c3)O)2)O M END
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