Mol:FL5FAAGL0062
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-3.6622 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -1.2548 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
19 20 1 0 0 0 0
20 21 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 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
36 37 1 0 0 0 0
37 35 1 0 0 0 0
37 38 2 0 0 0 0
S SKP 8
ID FL5FAAGL0062
KNApSAcK_ID C00005844
NAME Kaempferol 3-(6''-malonylglucoside)
CAS_RN 81149-02-2
FORMULA C24H22O14
EXACTMASS 534.100955412
AVERAGEMASS 534.42308
SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2
M END
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