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Mol:FL5FAAGL0007 - Revision history
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Copyright: ARM project http://www.metabolome.jp/<br />
43 47 0 0 0 0 0 0 0 0999 V2000<br />
-3.3446 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-3.3446 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-2.7883 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-2.2320 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-2.2320 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-2.7883 1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.6757 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.1194 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.1194 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.6757 1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.6757 0.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.5633 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.0037 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.5707 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.5707 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.0037 2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.5633 2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-2.7883 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-3.9007 1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.1375 2.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.6790 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.0508 -1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.2501 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.0508 -0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.6790 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.4797 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.6790 0.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.2126 0.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.2119 -1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.8010 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.3167 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.0592 0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.7756 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.2550 0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
1.6054 0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
0.5129 -0.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.4846 -0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
3.9007 0.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-0.3021 -2.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
-1.6358 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
-2.0483 -2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
2.6150 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br />
3.3295 0.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br />
1 2 1 0 0 0 0<br />
2 3 2 0 0 0 0<br />
3 4 1 0 0 0 0<br />
4 5 2 0 0 0 0<br />
5 6 1 0 0 0 0<br />
6 1 2 0 0 0 0<br />
4 7 1 0 0 0 0<br />
7 8 1 0 0 0 0<br />
8 9 2 0 0 0 0<br />
9 10 1 0 0 0 0<br />
10 5 1 0 0 0 0<br />
7 11 2 0 0 0 0<br />
9 12 1 0 0 0 0<br />
12 13 2 0 0 0 0<br />
13 14 1 0 0 0 0<br />
14 15 2 0 0 0 0<br />
15 16 1 0 0 0 0<br />
16 17 2 0 0 0 0<br />
17 12 1 0 0 0 0<br />
3 18 1 0 0 0 0<br />
1 19 1 0 0 0 0<br />
15 20 1 0 0 0 0<br />
22 21 1 1 0 0 0<br />
22 23 1 0 0 0 0<br />
23 24 1 0 0 0 0<br />
24 25 1 0 0 0 0<br />
25 26 1 1 0 0 0<br />
26 21 1 1 0 0 0<br />
25 27 1 0 0 0 0<br />
24 28 1 0 0 0 0<br />
23 29 1 0 0 0 0<br />
30 31 1 1 0 0 0<br />
31 32 1 1 0 0 0<br />
33 32 1 1 0 0 0<br />
33 34 1 0 0 0 0<br />
34 35 1 0 0 0 0<br />
35 30 1 0 0 0 0<br />
31 36 1 0 0 0 0<br />
32 37 1 0 0 0 0<br />
30 28 1 0 0 0 0<br />
33 38 1 0 0 0 0<br />
22 39 1 0 0 0 0<br />
27 8 1 0 0 0 0<br />
21 40 1 0 0 0 0<br />
40 41 1 0 0 0 0<br />
34 42 1 0 0 0 0<br />
42 43 1 0 0 0 0<br />
M STY 1 1 SUP<br />
M SLB 1 1 1<br />
M SAL 1 2 40 41<br />
M SBL 1 1 44<br />
M SMT 1 CH2OH<br />
M SBV 1 44 -7.3085 3.2016<br />
M STY 1 2 SUP<br />
M SLB 1 2 2<br />
M SAL 2 2 42 43<br />
M SBL 2 1 46<br />
M SMT 2 CH2OH<br />
M SBV 2 46 -5.9917 4.5569<br />
S SKP 8<br />
ID FL5FAAGL0007<br />
KNApSAcK_ID C00005165<br />
NAME Kaempferol 3-sophoroside<br />
CAS_RN 19895-95-5<br />
FORMULA C27H30O16<br />
EXACTMASS 610.153384912<br />
AVERAGEMASS 610.5175<br />
SMILES c(O2)(c(C(C(OC(C4OC(C5O)OC(C(C5O)O)CO)OC(CO)C(C(O)4)O)=C2c(c3)ccc(c3)O)=O)1)cc(O)cc1O<br />
M END<br />
</pre></div>
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