Mol:FL5F1CGL0001
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 |
| − | 0.0658 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0658 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6984 -5.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6984 -5.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9181 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9181 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5052 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5052 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1274 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1274 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3471 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3471 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7249 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7249 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3120 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3120 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3206 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3206 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5403 -3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5403 -3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2181 -3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2181 -3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7334 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7334 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5094 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5094 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9303 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9303 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5750 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5750 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7989 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7989 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3781 -2.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3781 -2.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1538 -5.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1538 -5.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7413 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7413 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1922 -0.8182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.1922 -0.8182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.8045 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.8045 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.5500 -1.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5500 -1.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3000 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.3000 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6877 -0.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6877 -0.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.9422 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9422 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.4651 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4651 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2442 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2442 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2827 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2827 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9957 -1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9957 -1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4435 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4435 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1459 -1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1459 -1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2759 -2.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2759 -2.8321 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 19 1 0 0 0 0 | + | 21 19 1 0 0 0 0 |
| − | 19 8 1 0 0 0 0 | + | 19 8 1 0 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 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 3.1459 -1.8406 | + | M SVB 1 34 3.1459 -1.8406 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5F1CGL0001 | + | ID FL5F1CGL0001 |
| − | KNApSAcK_ID C00005300 | + | KNApSAcK_ID C00005300 |
| − | NAME Fisetin 3-glucoside | + | NAME Fisetin 3-glucoside |
| − | CAS_RN 20633-87-8 | + | CAS_RN 20633-87-8 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES C([C@@H]1OC(C2=O)=C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)[C@@H](O)[C@H](O1)CO | + | SMILES C([C@@H]1OC(C2=O)=C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)[C@@H](O)[C@H](O1)CO |
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
0.0658 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -5.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3120 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 -3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5750 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -2.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 -5.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -0.8182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8045 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5500 -1.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6877 -0.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9422 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4651 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 -1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -2.8321 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
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
23 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 3.1459 -1.8406
S SKP 8
ID FL5F1CGL0001
KNApSAcK_ID C00005300
NAME Fisetin 3-glucoside
CAS_RN 20633-87-8
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES C([C@@H]1OC(C2=O)=C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)[C@@H](O)[C@H](O1)CO
M END
