Mol:FL7AAAGL0015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -3.1280 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.3467 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -2.3585 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 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 S SKP 8 ID FL7AAAGL0015 KNApSAcK_ID C00006754 NAME Pelargonidin 3-(6''-acetylglucoside) CAS_RN 138590-96-2 FORMULA C23H23O11 EXACTMASS 475.124036578 AVERAGEMASS 475.42212 SMILES c(c4)(ccc(c4)c([o+1]1)c(OC(O3)C(O)C(C(C(COC(C)=O)3)O)O)cc(c(O)2)c1cc(O)c2)O M END