Mol:FL3FGGNS0005
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2410 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2410 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2410 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2410 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6847 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6847 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1284 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1284 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1284 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1284 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6847 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6847 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5721 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5721 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0158 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0158 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0158 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0158 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5721 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5721 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5721 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5721 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5403 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5403 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1072 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1072 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6742 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6742 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6742 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6742 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1072 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1072 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5403 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5403 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1072 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1072 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6847 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6847 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6847 -3.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6847 -3.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5983 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5983 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0984 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0984 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9702 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9702 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9555 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9555 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9474 -0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9474 -0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2410 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2410 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9555 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9555 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5403 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5403 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4063 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4063 -0.8893 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 6 23 1 0 0 0 0 | + | 6 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 2 25 1 0 0 0 0 | + | 2 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 15 27 1 0 0 0 0 | + | 15 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 14 29 1 0 0 0 0 | + | 14 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | M STY 1 6 SUP | + | M STY 1 6 SUP |
| − | M SLB 1 6 6 | + | M SLB 1 6 6 |
| − | M SAL 6 2 29 30 | + | M SAL 6 2 29 30 |
| − | M SBL 6 1 31 | + | M SBL 6 1 31 |
| − | M SMT 6 OCH3 | + | M SMT 6 OCH3 |
| − | M SVB 6 31 1.8838 -0.0957 | + | M SVB 6 31 1.8838 -0.0957 |
| − | M STY 1 5 SUP | + | M STY 1 5 SUP |
| − | M SLB 1 5 5 | + | M SLB 1 5 5 |
| − | M SAL 5 2 27 28 | + | M SAL 5 2 27 28 |
| − | M SBL 5 1 29 | + | M SBL 5 1 29 |
| − | M SMT 5 OCH3 | + | M SMT 5 OCH3 |
| − | M SVB 5 29 2.241 1.0925 | + | M SVB 5 29 2.241 1.0925 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 25 26 | + | M SAL 4 2 25 26 |
| − | M SBL 4 1 27 | + | M SBL 4 1 27 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 27 -2.9555 -0.7614 | + | M SVB 4 27 -2.9555 -0.7614 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 23 24 | + | M SAL 3 2 23 24 |
| − | M SBL 3 1 25 | + | M SBL 3 1 25 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 25 -1.4067 0.6837 | + | M SVB 3 25 -1.4067 0.6837 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 21 22 | + | M SAL 2 2 21 22 |
| − | M SBL 2 1 23 | + | M SBL 2 1 23 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 23 -2.5983 0.4082 | + | M SVB 2 23 -2.5983 0.4082 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 -2.1212 -1.3346 | + | M SVB 1 21 -2.1212 -1.3346 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FGGNS0005 | + | ID FL3FGGNS0005 |
| − | KNApSAcK_ID C00003974 | + | KNApSAcK_ID C00003974 |
| − | NAME 3'-Hydroxy-5,6,7,8,4',5'-hexamethoxyflavone | + | NAME 3'-Hydroxy-5,6,7,8,4',5'-hexamethoxyflavone |
| − | CAS_RN 42557-19-7 | + | CAS_RN 42557-19-7 |
| − | FORMULA C21H22O9 | + | FORMULA C21H22O9 |
| − | EXACTMASS 418.126382302 | + | EXACTMASS 418.126382302 |
| − | AVERAGEMASS 418.39398 | + | AVERAGEMASS 418.39398 |
| − | SMILES COc(c(O)1)c(cc(C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)c1)OC | + | SMILES COc(c(O)1)c(cc(C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)c1)OC |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-2.2410 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -3.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 -0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -0.8893 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
16 18 1 0 0 0 0
3 19 1 0 0 0 0
19 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
15 27 1 0 0 0 0
27 28 1 0 0 0 0
14 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 2 29 30
M SBL 6 1 31
M SMT 6 OCH3
M SVB 6 31 1.8838 -0.0957
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 27 28
M SBL 5 1 29
M SMT 5 OCH3
M SVB 5 29 2.241 1.0925
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 25 26
M SBL 4 1 27
M SMT 4 OCH3
M SVB 4 27 -2.9555 -0.7614
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 23 24
M SBL 3 1 25
M SMT 3 OCH3
M SVB 3 25 -1.4067 0.6837
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -2.5983 0.4082
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.1212 -1.3346
S SKP 8
ID FL3FGGNS0005
KNApSAcK_ID C00003974
NAME 3'-Hydroxy-5,6,7,8,4',5'-hexamethoxyflavone
CAS_RN 42557-19-7
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES COc(c(O)1)c(cc(C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)c1)OC
M END
