Mol:FL5FAAGL0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-2.5074 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8408 3.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 2.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 3.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 0.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -0.4428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3715 -0.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5845 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 -1.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0429 -1.9383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8299 -1.1928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8338 0.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -2.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -2.2399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6426 -2.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4433 -1.9051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6426 -1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 -0.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2137 -1.5381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9840 -1.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -2.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -3.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 -1.6441 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
15 20 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 21 1 0 0 0 0
21 8 1 0 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
36 31 1 1 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 40 1 0 0 0 0
29 35 1 0 0 0 0
25 41 1 0 0 0 0
41 42 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 CH2OH
M SVB 1 45 0.1354 -1.8268
S SKP 8
ID FL5FAAGL0010
KNApSAcK_ID C00005168
NAME Kaempferol 3-rungioside
CAS_RN 28447-29-2
FORMULA C27H30O15
EXACTMASS 594.15847029
AVERAGEMASS 594.5181
SMILES c(O)(c1)cc(O)c(C3=O)c1OC(=C(O[C@H](O5)C(C([C@H]([C@H]5CO)O)O[C@H]([C@@H](O)4)OC(C)[C@@H](O)[C@H]4O)O)3)c(c2)ccc(c2)O
M END
