Mol:FL3FEAGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
0.1774 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 -1.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 0.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 1.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5581 -1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 0.1878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5822 -0.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8397 -0.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1232 -0.1963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6438 0.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -0.0185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8116 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -0.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 1.1786 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
1 18 1 0 0 0 0
15 19 1 0 0 0 0
20 3 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 18 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -2.4964 0.8814
S SKP 8
ID FL3FEAGS0005
KNApSAcK_ID C00004220
NAME Scutellarein 7-glucoside
CAS_RN 26046-94-6
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES [C@@H]([C@@H]1Oc(c2O)cc(O3)c(C(=O)C=C(c(c4)ccc(O)c4)3)c2O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
