Mol:FL7ARXGL0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -2.1683 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 2.3699 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.3264 2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -0.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 2.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 0.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -0.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 0.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 0.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -1.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -2.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 -2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -3.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 2 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 3 1 0 0 0 0 5 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 11 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 1 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 27 1 0 0 0 0 26 28 1 0 0 0 0 27 33 1 0 0 0 0 32 34 1 0 0 0 0 31 35 1 0 0 0 0 30 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 S SKP 8 ID FL7ARXGL0002 KNApSAcK_ID C00011094 NAME 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside) CAS_RN 566942-53-8 FORMULA C27H23O16 EXACTMASS 603.098609688 AVERAGEMASS 603.46192 SMILES c(c5)(ccc(c5O)O)c(c(OC(O4)C(C(O)C(C4COC(=O)CC(O)=O)O)O)2)[o+1]c(c13)cc(cc1OC(C(O)=O)=Cc23)O M END
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