Mol:FL3FADCS0025
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
0.1163 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1163 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 -1.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 1.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -1.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 0.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 -1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9674 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 -1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 -1.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2750 -1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5225 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 0.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 -1.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7422 0.2467 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
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 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 18 1 0 0 0 0
S SKP 8
ID FL3FADCS0025
KNApSAcK_ID C00014107
NAME Isoscoparin 4'-O-glucoside
CAS_RN -
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES OC(C1O)C(c(c(O)2)c(cc(O3)c2C(=O)C=C(c(c5)ccc(c(OC)5)OC(C(O)4)OC(C(C4O)O)CO)3)O)OC(C1O)CO
M END
