Mol:FL5FACGA0026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -2.7968 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 0.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 1.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 0.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -1.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -1.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -0.6077 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 21 23 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 27 35 1 0 0 0 0 35 36 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 35 36 M SBL 1 1 38 M SMT 1 CH2OH M SBV 1 38 -4.7109 2.8857 S SKP 8 ID FL5FACGA0026 KNApSAcK_ID C00005945 NAME Quercetin 3-(3''-acetylgalactoside) CAS_RN 72659-76-8,94799-72-1 FORMULA C23H22O13 EXACTMASS 506.10604078999995 AVERAGEMASS 506.41298000000006 SMILES c(c(C(O3)=C(C(c(c4O)c3cc(c4)O)=O)OC(O2)C(C(OC(C)=O)C(O)C2CO)O)1)cc(c(c1)O)O M END