Mol:FL5FAAGL0015
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
1.8842 -4.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -4.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -3.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4713 -4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 -3.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1304 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -1.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 -5.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1773 -0.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 -1.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 -0.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.5786 -1.1523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3240 -0.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -1.1523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4617 -0.4809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7162 -0.6939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2462 -0.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9706 -0.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 -8.3140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1085 -7.7860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6618 -6.7966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5297 -6.0924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1073 -6.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 -7.2758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8693 -8.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -6.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 -7.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 -8.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0433 -2.4719 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
22 23 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 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
8 21 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 19 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SVB 2 46 4.9001 -1.4822
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SVB 1 44 -3.5385 0.6345
S SKP 8
ID FL5FAAGL0015
KNApSAcK_ID C00005182
NAME Kaempferol 3,7-diglucoside
CAS_RN 25615-14-9
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES O([C@@H]([C@@H](O)5)OC(CO)[C@H](O)[C@@H]5O)c(c4)cc(c(c41)C(=O)C(O[C@@H](C(O)3)O[C@@H]([C@@H](C(O)3)O)CO)=C(c(c2)ccc(c2)O)O1)O
M END
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