Mol:FL5FECGS0035
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 -0.4561 -3.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -3.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -3.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -2.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -3.4215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -1.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -4.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.5399 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0552 0.8704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6625 1.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6640 1.5923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9668 1.3746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8261 1.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 1.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -4.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -5.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -3.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 0.0906 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 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 28 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 8 33 1 0 0 0 0 33 34 1 0 0 0 0 1 35 1 0 0 0 0 35 36 1 0 0 0 0 22 37 1 0 0 0 0 37 38 1 0 0 0 0 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 37 38 M SBL 5 1 40 M SMT 5 CH2OH M SVB 5 40 3.5974 1.0456 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 35 36 M SBL 4 1 38 M SMT 4 OCH3 M SVB 4 38 -3.4624 0.4373 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 33 34 M SBL 3 1 36 M SMT 3 OCH3 M SVB 3 36 -0.6811 -1.0301 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 OCH3 M SVB 2 34 -3.6888 -1.3644 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 0.5265 1.6977 S SKP 8 ID FL5FECGS0035 KNApSAcK_ID C00005682 NAME Chrysosplenin CAS_RN 23279-19-8 FORMULA C25H28O13 EXACTMASS 536.152990982 AVERAGEMASS 536.48202 SMILES C(C(OC)=2)(=O)c(c(OC2c(c3)ccc(O[C@@H](C4O)O[C@@H]([C@@H](C(O)4)O)CO)c(OC)3)1)c(O)c(OC)c(c1)OC M END
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