Mol:FLIAACCS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-1.9286 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -2.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 2.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 0.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -1.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -2.6720 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
3 11 1 0 0 0 0
1 12 1 0 0 0 0
7 13 2 0 0 0 0
14 15 1 1 0 0 0
15 16 1 1 0 0 0
17 16 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 14 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
19 23 1 0 0 0 0
6 17 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 28 1 0 0 0 0
31 34 1 0 0 0 0
30 35 1 0 0 0 0
33 8 1 0 0 0 0
S SKP 8
ID FLIAACCS0003
KNApSAcK_ID C00006145
NAME Orobol 8-C-(6''-acetylglucoside)
CAS_RN 118949-93-2
FORMULA C23H22O12
EXACTMASS 490.111126168
AVERAGEMASS 490.41358
SMILES O(C(C)=O)CC(O1)C(C(O)C(O)C(c(c23)c(O)cc(O)c(C(C(c(c4)ccc(c4O)O)=CO3)=O)2)1)O
M END
