Mol:FL7AAGGL0057
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
61 66 0 0 0 0 0 0 0 0999 V2000
-2.5047 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0758 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0758 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 0.1595 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.1297 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 1.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 1.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 -1.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 0.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -2.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 2.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -0.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 -3.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 -3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 -2.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -3.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3006 -3.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -3.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -3.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -2.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 -3.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 -2.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 -1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -2.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -4.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4690 -4.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -3.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 -2.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4820 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 4.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 3.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 3.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 4.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 4.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 3.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 4.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 4.7585 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 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
14 17 1 0 0 0 0
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
15 21 1 0 0 0 0
13 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 32 1 0 0 0 0
26 18 1 0 0 0 0
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34 35 1 1 0 0 0
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37 38 1 0 0 0 0
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33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
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38 42 1 0 0 0 0
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52 58 1 0 0 0 0
53 59 1 0 0 0 0
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60 61 1 0 0 0 0
21 54 1 0 0 0 0
S SKP 8
ID FL7AAGGL0057
KNApSAcK_ID C00014808
NAME Ternatin C5
CAS_RN 215378-78-2
FORMULA C36H43O25
EXACTMASS 875.209341926
AVERAGEMASS 875.71162
SMILES C(O)(C1O)C(C(CO)OC1Oc(c3)c(O)c(cc3c(c4OC(O6)C(C(O)C(C6COC(=O)CC(O)=O)O)O)[o+1]c(c5)c(c(cc(O)5)O)c4)OC(O2)C(C(O)C(C(CO)2)O)O)O
M END
