Mol:FL5FGGGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
40 43 0 0 0 0 0 0 0 0999 V2000
-3.3100 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 0.2254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7966 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3751 -0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2580 0.2254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6794 0.0601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5387 0.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 0.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 -0.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 1.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -1.4129 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
16 20 1 0 0 0 0
14 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
6 31 1 0 0 0 0
31 32 1 0 0 0 0
15 33 1 0 0 0 0
33 34 1 0 0 0 0
2 35 1 0 0 0 0
35 36 1 0 0 0 0
8 37 1 0 0 0 0
37 38 1 0 0 0 0
25 39 1 0 0 0 0
39 40 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 39 40
M SBL 5 1 42
M SMT 5 CH2OH
M SVB 5 42 3.31 -0.2689
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 37 38
M SBL 4 1 40
M SMT 4 OCH3
M SVB 4 40 -0.886 -1.0246
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 35 36
M SBL 3 1 38
M SMT 3 OCH3
M SVB 3 38 -4.0245 -0.7269
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 1.1894 1.1187
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -2.4757 0.7182
S SKP 8
ID FL5FGGGS0001
KNApSAcK_ID C00005797
NAME 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
CAS_RN 101021-27-6
FORMULA C25H28O15
EXACTMASS 568.1428202259999
AVERAGEMASS 568.48082
SMILES c(OC)(c4O)c(O)c(OC)c(c34)OC(=C(OC)C3=O)c(c1)cc(c(c1O[C@@H](C2O)O[C@@H]([C@H](O)C2O)CO)OC)O
M END
