Mol:FL3FE9GS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.1157 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1157 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1157 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1157 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4406 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4406 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9969 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9969 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9969 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9969 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4406 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4406 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5532 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5532 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1095 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1095 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1095 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1095 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5532 0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5532 0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5532 -0.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5532 -0.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6656 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6656 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2326 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2326 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7995 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7995 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7995 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7995 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2326 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2326 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6656 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6656 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0857 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0857 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.5701 -1.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5701 -1.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8276 -1.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8276 -1.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1111 -1.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1111 -1.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6318 -0.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6318 -0.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2814 -0.9235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2814 -0.9235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7995 -1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7995 -1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3739 -1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3739 -1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4022 -1.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4022 -1.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9485 -0.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9485 -0.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6718 0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6718 0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4406 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4406 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3819 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3819 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3002 0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3002 0.3300 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 19 1 1 0 0 0 | + | 18 19 1 1 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 27 2 1 0 0 0 0 | + | 27 2 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 -2.3819 -0.0658 | + | M SVB 1 33 -2.3819 -0.0658 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FE9GS0002 | + | ID FL3FE9GS0002 |
| − | KNApSAcK_ID C00004120 | + | KNApSAcK_ID C00004120 |
| − | NAME Baicalein 6-glucoside | + | NAME Baicalein 6-glucoside |
| − | CAS_RN 28279-72-3 | + | CAS_RN 28279-72-3 |
| − | FORMULA C21H20O10 | + | FORMULA C21H20O10 |
| − | EXACTMASS 432.10564686 | + | EXACTMASS 432.10564686 |
| − | AVERAGEMASS 432.37749999999994 | + | AVERAGEMASS 432.37749999999994 |
| − | SMILES [C@@H]([C@@H]1Oc(c(O)2)c(O)cc(O3)c(C(=O)C=C(c(c4)cccc4)3)2)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c(O)2)c(O)cc(O3)c(C(=O)C=C(c(c4)cccc4)3)2)(O)[C@@H](O)[C@@H](O)C(O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.1157 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 -0.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5701 -1.3979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8276 -1.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1111 -1.1014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6318 -0.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -0.9235 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7995 -1.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 -1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4022 -1.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9485 -0.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -1.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 0.3300 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 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
27 2 1 0 0 0 0
1 28 1 0 0 0 0
3 29 1 0 0 0 0
23 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 -2.3819 -0.0658
S SKP 8
ID FL3FE9GS0002
KNApSAcK_ID C00004120
NAME Baicalein 6-glucoside
CAS_RN 28279-72-3
FORMULA C21H20O10
EXACTMASS 432.10564686
AVERAGEMASS 432.37749999999994
SMILES [C@@H]([C@@H]1Oc(c(O)2)c(O)cc(O3)c(C(=O)C=C(c(c4)cccc4)3)2)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
