Mol:FL5FACNS0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.8096 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 0.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.7767 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 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 S SKP 8 ID FL5FACNS0004 KNApSAcK_ID C00004930 NAME Quercetin 4'-isobutyrate CAS_RN 102607-62-5 FORMULA C19H16O8 EXACTMASS 372.08451748799996 AVERAGEMASS 372.32554 SMILES c(c21)(O)cc(O)cc(OC(c(c3)cc(O)c(c3)OC(=O)C(C)C)=C(C2=O)O)1 M END
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