Mol:FL3FF8GS0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.5865 -1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5865 -1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5865 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5865 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1354 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1354 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6844 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6844 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6844 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6844 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1354 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1354 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2333 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2333 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2178 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2178 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2178 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2178 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2333 -1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2333 -1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2333 -2.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2333 -2.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6687 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6687 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1284 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1284 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5881 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5881 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5881 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5881 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1284 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1284 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6687 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6687 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0477 -1.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0477 -1.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1354 -2.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1354 -2.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5030 0.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5030 0.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1252 0.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.1252 0.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.0741 1.2617 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0741 1.2617 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.1252 1.9634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.1252 1.9634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.5030 2.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.5030 2.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.3037 1.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.3037 1.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.7864 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7864 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5172 2.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5172 2.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4006 0.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4006 0.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0503 -0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0503 -0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0477 -1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0477 -1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8966 -0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8966 -0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4985 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4985 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0729 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0729 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8352 1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8352 1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7452 -1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7452 -1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5671 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5671 -1.8280 0.0000 C 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 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 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 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 20 1 1 0 0 0 | + | 25 20 1 1 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 17 29 1 0 0 0 0 | + | 17 29 1 0 0 0 0 |
| − | 29 21 1 0 0 0 0 | + | 29 21 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 6 31 1 0 0 0 0 | + | 6 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 13 35 1 0 0 0 0 | + | 13 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 33 34 | + | M SAL 3 2 33 34 |
| − | M SBL 3 1 36 | + | M SBL 3 1 36 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 36 -0.8847 2.2029 | + | M SVB 3 36 -0.8847 2.2029 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 35 36 | + | M SAL 2 2 35 36 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 38 0.6437 -1.5637 | + | M SVB 2 38 0.6437 -1.5637 |
| − | 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 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 -0.8966 -0.6152 | + | M SVB 1 34 -0.8966 -0.6152 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FF8GS0009 | + | ID FL3FF8GS0009 |
| − | KNApSAcK_ID C00004530 | + | KNApSAcK_ID C00004530 |
| − | NAME 5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone 6'-glucoside | + | NAME 5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone 6'-glucoside |
| − | CAS_RN 155014-34-9 | + | CAS_RN 155014-34-9 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES OC(C4O)[C@H](O[C@@H](CO)[C@H]4O)Oc(c3)c(c(c(O)c3)OC)C(=C2)Oc(c(OC)1)c(C2=O)c(cc1O)O | + | SMILES OC(C4O)[C@H](O[C@@H](CO)[C@H]4O)Oc(c3)c(c(c(O)c3)OC)C(=C2)Oc(c(OC)1)c(C2=O)c(cc1O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-1.5865 -1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -2.6133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1284 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 -1.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -2.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 0.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1252 0.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0741 1.2617 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.1252 1.9634 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5030 2.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3037 1.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7864 2.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 2.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 0.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0503 -0.2778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 -0.6152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0729 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 1.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 -1.8280 0.0000 C 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 1 1 0 0 0 0
3 19 1 0 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 24 1 0 0 0 0
24 25 1 1 0 0 0
25 20 1 1 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
22 28 1 0 0 0 0
17 29 1 0 0 0 0
29 21 1 0 0 0 0
14 30 1 0 0 0 0
6 31 1 0 0 0 0
31 32 1 0 0 0 0
25 33 1 0 0 0 0
33 34 1 0 0 0 0
13 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 33 34
M SBL 3 1 36
M SMT 3 CH2OH
M SVB 3 36 -0.8847 2.2029
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 0.6437 -1.5637
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -0.8966 -0.6152
S SKP 8
ID FL3FF8GS0009
KNApSAcK_ID C00004530
NAME 5,7,3',6'-Tetrahydroxy-8,2'-dimethoxyflavone 6'-glucoside
CAS_RN 155014-34-9
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES OC(C4O)[C@H](O[C@@H](CO)[C@H]4O)Oc(c3)c(c(c(O)c3)OC)C(=C2)Oc(c(OC)1)c(C2=O)c(cc1O)O
M END
