Mol:FL5FAAGL0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9630 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9630 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 2.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 2.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5191 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5191 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5191 2.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5191 2.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3214 -1.3980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.3214 -1.3980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.9496 -1.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9496 -1.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.7502 -1.0632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.7502 -1.0632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9496 -0.3615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9496 -0.3615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.3214 0.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3214 0.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5206 -0.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5206 -0.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6942 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6942 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2122 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2122 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2855 -2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2855 -2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5098 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5098 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1991 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1991 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2153 -1.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2153 -1.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 26 21 1 1 0 0 0 | + | 26 21 1 1 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 8 27 1 0 0 0 0 | + | 8 27 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 21 31 1 0 0 0 0 | + | 21 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 1.1991 -1.74 | + | M SVB 1 34 1.1991 -1.74 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0002 | + | ID FL5FAAGL0002 |
| − | KNApSAcK_ID C00005139 | + | KNApSAcK_ID C00005139 |
| − | NAME Kaempferol 3-alpha-D-glucoside | + | NAME Kaempferol 3-alpha-D-glucoside |
| − | CAS_RN 31159-41-8 | + | CAS_RN 31159-41-8 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES O(C(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O | + | SMILES O(C(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.9630 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 1.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 2.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 2.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -1.3980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9496 -1.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7502 -1.0632 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9496 -0.3615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3214 0.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5206 -0.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1991 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 -1.9192 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 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
26 21 1 1 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
22 29 1 0 0 0 0
8 27 1 0 0 0 0
24 30 1 0 0 0 0
21 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 1.1991 -1.74
S SKP 8
ID FL5FAAGL0002
KNApSAcK_ID C00005139
NAME Kaempferol 3-alpha-D-glucoside
CAS_RN 31159-41-8
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES O(C(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O
M END
