Mol:FL1A3CGS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 0.0911 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -0.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -1.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 0.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 0.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 0.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -0.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 -0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 1.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 0.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 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 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 0 0 0 0 11 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 15 18 1 0 0 0 0 7 19 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 10 1 0 0 0 0 3 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 ^CH2OH M SBV 1 34 -6.8826 6.0582 S SKP 8 ID FL1A3CGS0001 KNApSAcK_ID C00008050 NAME Maritimein CAS_RN 490-54-0 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES c(c1O)c(C=c(c(=O)2)oc(c3O)c2ccc3OC(O4)C(O)C(O)C(O)C4CO)ccc1O M END
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