Mol:FL4DAAGS0012
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 0.4898 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -1.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5157 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -2.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -0.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 2.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1017 1.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 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 2 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 9 11 1 6 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 7 17 2 0 0 0 0 4 18 1 0 0 0 0 1 19 1 0 0 0 0 14 20 1 0 0 0 0 8 21 1 1 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 19 1 0 0 0 0 29 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 S SKP 8 ID FL4DAAGS0012 KNApSAcK_ID C00014406 NAME (2R,3R)-3,5,7,4'-Tetrahydroxyflavanone 7-(6-[4-Hydroxy-2-methylenebutanoyl]glucoside) CAS_RN 348087-79-6 FORMULA C26H28O13 EXACTMASS 548.152990982 AVERAGEMASS 548.49272 SMILES Oc(c4)ccc(c4)C(C(O)3)Oc(c(C3=O)1)cc(OC(O2)C(O)C(O)C(C2COC(C(=C)CCO)=O)O)cc1O M END
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