Mol:FL5FDANF0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 32 0 0 0 0 0 0 0 0999 V2000 | + | 29 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2652 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2652 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2652 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2652 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7089 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7089 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1526 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1526 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1526 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1526 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7089 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7089 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4037 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4037 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9600 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9600 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9600 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9600 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4037 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4037 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4037 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4037 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5161 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5161 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0831 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0831 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6501 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6501 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6501 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6501 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0831 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0831 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5161 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5161 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2169 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2169 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8761 0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8761 0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2537 -0.2044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.2537 -0.2044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.8761 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8761 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8958 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8958 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2169 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2169 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2169 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2169 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7089 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7089 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1453 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1453 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4308 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4308 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8260 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8260 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6921 -1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6921 -1.5255 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 2 1 0 0 0 0 | + | 21 2 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
| − | 6 25 1 0 0 0 0 | + | 6 25 1 0 0 0 0 |
| − | 3 26 1 0 0 0 0 | + | 3 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 8 28 1 0 0 0 0 | + | 8 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 31 1.1589 -0.7319 | + | M SVB 2 31 1.1589 -0.7319 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 -1.1453 -1.0073 | + | M SVB 1 29 -1.1453 -1.0073 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDANF0003 | + | ID FL5FDANF0003 |
| − | KNApSAcK_ID C00005098 | + | KNApSAcK_ID C00005098 |
| − | NAME 8-C-Methylvellokaempferol 3,5-dimethyl ether | + | NAME 8-C-Methylvellokaempferol 3,5-dimethyl ether |
| − | CAS_RN 148335-04-0 | + | CAS_RN 148335-04-0 |
| − | FORMULA C23H22O6 | + | FORMULA C23H22O6 |
| − | EXACTMASS 394.141638436 | + | EXACTMASS 394.141638436 |
| − | AVERAGEMASS 394.41718000000003 | + | AVERAGEMASS 394.41718000000003 |
| − | SMILES c(c4)(ccc(c4)C(O3)=C(OC)C(=O)c(c31)c(c(C2)c(OC(C(C)=C)2)c1C)OC)O | + | SMILES c(c4)(ccc(c4)C(O3)=C(OC)C(=O)c(c31)c(c(C2)c(OC(C(C)=C)2)c1C)OC)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 32 0 0 0 0 0 0 0 0999 V2000
-1.2652 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -0.2044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8761 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -1.5255 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
15 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 2 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
6 25 1 0 0 0 0
3 26 1 0 0 0 0
26 27 1 0 0 0 0
8 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 1.1589 -0.7319
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 -1.1453 -1.0073
S SKP 8
ID FL5FDANF0003
KNApSAcK_ID C00005098
NAME 8-C-Methylvellokaempferol 3,5-dimethyl ether
CAS_RN 148335-04-0
FORMULA C23H22O6
EXACTMASS 394.141638436
AVERAGEMASS 394.41718000000003
SMILES c(c4)(ccc(c4)C(O3)=C(OC)C(=O)c(c31)c(c(C2)c(OC(C(C)=C)2)c1C)OC)O
M END
