Mol:FL3FADCS0024
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
2.9060 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 1.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 1.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 -0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1363 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1363 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 3.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -0.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 1.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -0.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 -0.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 0.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 -2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7448 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1567 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 -1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 -1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2181 -3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 -3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4545 -2.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7962 -1.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5224 -1.0915 0.0000 C 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
5 11 2 0 0 0 0
1 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
15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 20 1 0 0 0 0
14 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
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
31 28 1 0 0 0 0
32 24 1 0 0 0 0
9 25 1 0 0 0 0
21 33 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
41 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 1 0 0 0 0
32 34 1 0 0 0 0
S SKP 8
ID FL3FADCS0024
KNApSAcK_ID C00014106
NAME Isoscoparin 2''-O-ferulate
CAS_RN -
FORMULA C32H30O14
EXACTMASS 638.163555668
AVERAGEMASS 638.5722000000001
SMILES OCC(O1)C(C(O)C(OC(=O)C=Cc(c5)cc(OC)c(c5)O)C1c(c(O)4)c(c(C2=O)c(c4)OC(c(c3)cc(OC)c(O)c3)=C2)O)O
M END
