Mol:FL5F1CGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
0.0658 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -5.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3120 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 -3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -2.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 -5.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -0.8182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8045 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5500 -1.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6877 -0.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9422 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4651 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 -1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -2.8321 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
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
23 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 3.1459 -1.8406
S SKP 8
ID FL5F1CGL0001
KNApSAcK_ID C00005300
NAME Fisetin 3-glucoside
CAS_RN 20633-87-8
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES C([C@@H]1OC(C2=O)=C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)[C@@H](O)[C@H](O1)CO
M END
