Mol:FL5FAAGLS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
-4.2652 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 1.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 -0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 1.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 -0.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 0.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 0.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 0.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 -0.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 -0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 0.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 -0.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 -2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 -1.8752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9297 -1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1469 -0.0597 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
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
4 3 1 0 0 0 0
1 18 1 0 0 0 0
15 19 1 0 0 0 0
20 3 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
34 40 1 0 0 0 0
32 41 1 0 0 0 0
41 30 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
43 46 2 0 0 0 0
45 40 1 0 0 0 0
22 47 1 0 0 0 0
47 8 1 0 0 0 0
S SKP 8
ID FL5FAAGLS003
KNApSAcK_ID C00006066
NAME Kaempferol 3-(6''-sulfatogetiobioside)
CAS_RN 75759-58-9
FORMULA C27H30O19S
EXACTMASS 690.110199468
AVERAGEMASS 690.5817000000001
SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(O3)C(C(O)C(C3COC(C(O)4)OC(C(O)C(O)4)COS(O)(=O)=O)O)O)1)O
M END
