Mol:FL5FAAGS0017
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 |
| − | -3.6652 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6652 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6652 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6652 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1089 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1089 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5526 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5526 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5526 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5526 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1089 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1089 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9963 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9963 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4400 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4400 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4400 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4400 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9963 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9963 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9963 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9963 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8839 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8839 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3169 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3169 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2500 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2500 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2500 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2500 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3169 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3169 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8839 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8839 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9120 -1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9120 -1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1761 0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1761 0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7962 1.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7962 1.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8416 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8416 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4540 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4540 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1995 1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1995 1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9494 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9494 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3372 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3372 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5917 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5917 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1217 1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1217 1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8986 1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8986 1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8965 1.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8965 1.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1089 -1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1089 -1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4616 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4616 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1761 0.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1761 0.4938 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 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 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 SBV 1 34 -5.0670 3.3308 | + | M SBV 1 34 -5.0670 3.3308 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGS0017 | + | ID FL5FAAGS0017 |
| − | KNApSAcK_ID C00005152 | + | KNApSAcK_ID C00005152 |
| − | NAME Kaempferol 4'-glucoside | + | NAME Kaempferol 4'-glucoside |
| − | CAS_RN 52222-74-9 | + | CAS_RN 52222-74-9 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES c(c3)(ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)C(=C2O)Oc(c1)c(C2=O)c(cc(O)1)O | + | SMILES c(c3)(ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)C(=C2O)Oc(c1)c(C2=O)c(cc(O)1)O |
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
-3.6652 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 -1.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 0.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 1.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 1.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8965 1.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 -1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 0.4938 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
18 8 1 0 0 0 0
1 19 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
22 20 1 0 0 0 0
20 15 1 0 0 0 0
3 30 1 0 0 0 0
24 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 SBV 1 34 -5.0670 3.3308
S SKP 8
ID FL5FAAGS0017
KNApSAcK_ID C00005152
NAME Kaempferol 4'-glucoside
CAS_RN 52222-74-9
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES c(c3)(ccc(OC(O4)C(O)C(O)C(O)C4CO)c3)C(=C2O)Oc(c1)c(C2=O)c(cc(O)1)O
M END
