Mol:FL5FGCGL0002
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
48 52 0 0 0 0 0 0 0 0999 V2000
-2.2454 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 1.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8015 1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 2.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 0.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -0.7790 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4911 -0.3914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7042 -1.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 -1.8868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1625 -2.2745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9495 -1.5290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9696 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -3.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -0.8809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7651 -0.8809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2437 -0.3765 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0655 0.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 0.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8614 -0.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5285 0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 -1.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -1.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 -0.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 2.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 3.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 4.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0270 -2.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 0.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 0.4385 0.0000 C 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
1 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
34 27 1 0 0 0 0
3 40 1 0 0 0 0
6 41 1 0 0 0 0
41 42 1 0 0 0 0
16 43 1 0 0 0 0
43 44 1 0 0 0 0
24 45 1 0 0 0 0
45 46 1 0 0 0 0
2 47 1 0 0 0 0
47 48 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 45 46
M SBL 4 1 49
M SMT 4 CH2OH
M SVB 4 49 0.9652 -2.5753
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 47 48
M SBL 3 1 51
M SMT 3 OCH3
M SVB 3 51 -2.9599 0.7285
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 47
M SMT 2 OCH3
M SVB 2 47 1.3862 3.1586
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 -1.4111 2.1736
S SKP 8
ID FL5FGCGL0002
KNApSAcK_ID C00005785
NAME Limocitrol 3-neohesperidoside
CAS_RN 122327-80-4
FORMULA C30H36O18
EXACTMASS 684.190164348
AVERAGEMASS 684.59604
SMILES CC([C@@H](O)5)O[C@@H]([C@@H](O)[C@H](O)5)OC(C(O)1)[C@H](OC(=C2c(c4)cc(c(O)c4)OC)C(=O)c(c3O)c(c(c(c3OC)O)OC)O2)O[C@H](CO)[C@H](O)1
M END
</pre>
