Mol:FLIAACGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-1.2808 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 0.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 -0.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 2.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -0.8454 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
24 28 1 0 0 0 0
22 1 1 0 0 0 0
11 29 1 0 0 0 0
16 30 1 0 0 0 0
31 28 1 0 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 0 0 0 0
34 36 2 0 0 0 0
32 37 2 0 0 0 0
17 38 1 0 0 0 0
S SKP 8
ID FLIAACGS0003
KNApSAcK_ID C00010142
NAME Orobol 7-O-(6''-malonylglucoside)
CAS_RN 92632-64-9
FORMULA C24H22O14
EXACTMASS 534.100955412
AVERAGEMASS 534.42308
SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(=O)C(c(c3)cc(c(c3)O)O)=C2)c1O
M END
