Mol:FL5FFAGS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-0.3513 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -2.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 -1.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4901 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 -0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 -1.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3576 2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 -0.2346 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
19 15 1 0 0 0 0
20 1 1 0 0 0 0
21 8 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
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 20 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 34 1 0 0 0 0
38 40 1 1 0 0 0
37 41 1 6 0 0 0
36 42 1 6 0 0 0
34 43 1 6 0 0 0
33 44 2 0 0 0 0
6 45 1 0 0 0 0
S SKP 8
ID FL5FFAGS0020
KNApSAcK_ID C00005938
NAME Herbacetin 7-(6''-quinoylglucoside)
CAS_RN 95262-52-5
FORMULA C28H30O17
EXACTMASS 638.148299534
AVERAGEMASS 638.5276
SMILES C(O)(C1O)CC(O)(C(=O)OCC(C5O)OC(C(C5O)O)Oc(c(O)2)cc(c(C4=O)c2OC(=C4O)c(c3)ccc(c3)O)O)CC(O)1
M END
