Mol:FL3FADDS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
1.5274 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5274 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3923 -0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 0.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8130 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 1.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -0.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0481 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 -0.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 -1.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 1 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
5 13 2 0 0 0 0
1 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
17 20 1 0 0 0 0
16 21 1 0 0 0 0
21 22 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 28 1 0 0 0 0
28 23 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
7 26 1 0 0 0 0
34 35 1 1 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
34 42 1 0 0 0 0
35 43 1 0 0 0 0
36 44 1 0 0 0 0
37 11 1 0 0 0 0
S SKP 8
ID FL3FADDS0003
KNApSAcK_ID C00014069
NAME Chrysoeriol 7-O-8-C-bisglucoside;Knautoside;Episcoparin 7-O-glucoside
CAS_RN 41758-48-9
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES C(C1O)(O)C(c(c24)c(OC(C(O)5)OC(CO)C(O)C5O)cc(c2C(=O)C=C(O4)c(c3)ccc(O)c3OC)O)OC(CO)C1O
M END
