Mol:FL3FAADS0010
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 49 54 0 0 0 0 0 0 0 0999 V2000 -0.7783 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -0.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -1.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0697 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 2.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -0.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -1.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -1.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1209 -1.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5446 -1.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 -2.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -2.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 1.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 0.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 1.1449 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 3 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 19 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 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 2 23 1 0 0 0 0 1 28 1 0 0 0 0 22 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 29 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 1 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 39 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 28 1 0 0 0 0 48 49 1 0 0 0 0 44 48 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 48 49 M SBL 1 1 54 M SMT 1 ^CH2OH M SBV 1 54 0.4918 -0.4918 S SKP 5 ID FL3FAADS0010 FORMULA C31H36O18 EXACTMASS 696.190164348 AVERAGEMASS 696.60674 SMILES OC(C(O)6)C(OC(CO)C6O)Oc(c3)c(C(C4OC(O5)C(O)C(C(O)C5)O)OCC(O)C(O)4)c(O)c(c13)C(C=C(c(c2)ccc(c2)O)O1)=O M END
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