Mol:FL5FADGS0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.0949 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 -0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -0.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 0.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -1.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 2.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -1.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2301 -1.8903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0308 -1.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2301 -0.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 -0.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8012 -0.8259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5715 -0.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -2.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -2.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 2.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 3.3532 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 20 15 1 0 0 0 0 8 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 21 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 1.5368 2.456 S SKP 8 ID FL5FADGS0004 KNApSAcK_ID C00005526 NAME Isorhamnetin 3-rhamnoside;3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one CAS_RN 67068-82-0 FORMULA C22H22O11 EXACTMASS 462.116211546 AVERAGEMASS 462.40348000000006 SMILES O[C@H]([C@H]1OC(C4=O)=C(Oc(c43)cc(cc3O)O)c(c2)cc(OC)c(O)c2)[C@@H]([C@H](O)C(C)O1)O M END
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