Mol:FL5FCEGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.1846 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -4.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 -3.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -4.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 -4.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 -2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 -3.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -3.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 -1.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -2.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 -2.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -2.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -0.8086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5540 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2994 -1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0494 -1.4800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4371 -0.8086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6916 -1.0216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2145 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -4.3691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 -2.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 -5.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -6.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -1.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 -1.8502 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
3 28 1 0 0 0 0
16 29 1 0 0 0 0
1 30 1 0 0 0 0
30 31 1 0 0 0 0
15 32 1 0 0 0 0
32 33 1 0 0 0 0
22 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 2.6199 -1.4377
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 1.5049 1.1956
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -3.3344 0.5114
S SKP 8
ID FL5FCEGA0001
KNApSAcK_ID C00005613
NAME Ombuin 3-galactoside
CAS_RN 69168-13-4
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES Oc(c1)c(ccc1C(O3)=C(C(=O)c(c4O)c3cc(c4)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)OC
M END
