Mol:FL5FABGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
0.1342 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8729 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6184 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7561 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0106 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5335 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4616 0.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -2.5049 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 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
22 20 1 0 0 0 0
20 8 1 0 0 0 0
24 23 1 1 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 3.2143 -1.5134
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 1.8239 1.5133
S SKP 8
ID FL5FABGA0001
KNApSAcK_ID C00005286
NAME Kaempferide 3-galactoside
CAS_RN 78386-03-5
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O(C)c(c4)ccc(c4)C(O2)=C(C(=O)c(c3O)c2cc(c3)O)O[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O
M END
