Mol:FL3FA9GS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-0.1267 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6546 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3281 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 0.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 0.8033 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
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
23 19 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 ^CH2OH
M SBV 1 32 -7.3934 2.7360
S SKP 8
ID FL3FA9GS0002
KNApSAcK_ID C00004110
NAME Aequinetin
CAS_RN 31025-53-3
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES C(=C3)(c(c4)cccc4)Oc(c2C(=O)3)cc(cc(O)2)OC(O1)C(O)C(O)C(O)C1CO
M END
