Mol:FL7AACGL0053
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
60 65 0 0 0 0 0 0 0 0999 V2000
-1.3429 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 1.1416 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4384 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4384 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 -0.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -1.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 -1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -1.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -0.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 -0.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -1.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1985 -2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 -2.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4158 -2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -2.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 -2.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7736 0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2681 0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
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4 5 2 0 0 0 0
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6 1 2 0 0 0 0
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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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
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23 24 1 1 0 0 0
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25 26 1 0 0 0 0
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27 22 1 0 0 0 0
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24 30 1 0 0 0 0
27 31 1 0 0 0 0
25 19 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
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37 32 1 0 0 0 0
32 38 1 0 0 0 0
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33 20 1 0 0 0 0
31 42 1 0 0 0 0
41 43 1 0 0 0 0
45 46 2 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
55 59 2 0 0 0 0
57 60 1 0 0 0 0
S SKP 8
ID FL7AACGL0053
KNApSAcK_ID C00006824
NAME Malonylshisonin
CAS_RN 129932-00-9
FORMULA C39H39O21
EXACTMASS 843.19838331
AVERAGEMASS 843.7143599999999
SMILES O(C(O6)C(O)C(O)C(O)C6COC(CC(O)=O)=O)c(c1)c(c2)c([o+1]c(c(c5)cc(c(c5)O)O)c2OC(O3)C(O)C(C(O)C3COC(=O)C=Cc(c4)ccc(O)c4)O)cc1O
M END
