Mol:FL5FCEGL0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-2.4532 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 1.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -0.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 2.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 -0.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -0.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 -1.1403 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0260 -0.8038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1589 -1.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -2.1019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5568 -2.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3719 -1.7913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3893 -0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 -1.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 -3.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 2.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -0.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9956 -1.3347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7963 -0.6372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9956 0.0645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 0.4273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5667 -0.2702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3370 -0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 -1.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 -1.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 1.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 -2.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 2.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 1.9379 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 18 1 0 0 0 0
16 29 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
26 34 1 0 0 0 0
1 40 1 0 0 0 0
40 41 1 0 0 0 0
23 42 1 0 0 0 0
42 43 1 0 0 0 0
15 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 42 43
M SBL 3 1 46
M SMT 3 CH2OH
M SVB 3 46 -0.1218 -2.4591
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 44 45
M SBL 2 1 48
M SMT 2 OCH3
M SVB 2 48 2.096 2.3504
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 OCH3
M SVB 1 44 -2.8104 1.6274
S SKP 8
ID FL5FCEGL0002
KNApSAcK_ID C00005615
NAME Ombuin 3-neohesperidoside
CAS_RN 73427-23-3
FORMULA C29H34O16
EXACTMASS 638.18468504
AVERAGEMASS 638.57066
SMILES [C@@H]([C@H](O)1)([C@@H](C(C)O[C@@H]1OC(C(O)2)[C@H](OC(=C3c(c5)ccc(OC)c5O)C(=O)c(c4O)c(cc(OC)c4)O3)O[C@H](CO)[C@H](O)2)O)O
M END
