Mol:FLNACAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.6386 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 1.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6273 1.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 1.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 1.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 -2.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 -0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 -0.5341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6452 -1.0070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1294 -0.8064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6317 -0.8010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9933 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -0.6285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.0034 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -1.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 2.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4957 2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 -0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 0.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
7 17 2 0 0 0 0
14 18 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
19 23 1 0 0 0 0
10 19 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -1.306 -0.0923
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -0.9958 2.099
S SKP 8
ID FLNACAGS0001
KNApSAcK_ID C00010237
NAME 5,4'-Dihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside
CAS_RN 129369-35-3
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES c(c(O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)1)c(OC)cc(O3)c1C(=CC(=O)3)c(c2)ccc(c2)O
M END
