Mol:FLIE1CNI0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -2.3616 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3616 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8053 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2490 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2490 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8053 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6927 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1364 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6927 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6093 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6093 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6910 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6910 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9179 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9179 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1364 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6075 0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6075 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1993 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1993 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0157 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0157 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2035 -1.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 -1.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6075 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2005 0.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2005 0.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2035 -0.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 -0.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9179 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9179 -1.0160 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 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 9 5 1 0 0 0 0 | + | 9 5 1 0 0 0 0 |
| − | 8 10 1 0 0 0 0 | + | 8 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 1 0 0 0 0 | + | 7 16 1 0 0 0 0 |
| − | 17 1 1 0 0 0 0 | + | 17 1 1 0 0 0 0 |
| − | 11 16 1 0 0 0 0 | + | 11 16 1 0 0 0 0 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 18 9 1 0 0 0 0 | + | 18 9 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 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 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 13 25 1 0 0 0 0 | + | 13 25 1 0 0 0 0 |
| − | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 14 28 1 0 0 0 0 | + | 14 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 31 | + | M SBL 1 1 31 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 31 -6.2802 4.0311 | + | M SBV 1 31 -6.2802 4.0311 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIE1CNI0003 | + | ID FLIE1CNI0003 |
| − | KNApSAcK_ID C00010057 | + | KNApSAcK_ID C00010057 |
| − | NAME Mirificoumestan glycol | + | NAME Mirificoumestan glycol |
| − | CAS_RN 114865-43-9 | + | CAS_RN 114865-43-9 |
| − | FORMULA C21H20O8 | + | FORMULA C21H20O8 |
| − | EXACTMASS 400.11581761599996 | + | EXACTMASS 400.11581761599996 |
| − | AVERAGEMASS 400.3787 | + | AVERAGEMASS 400.3787 |
| − | SMILES COc(c(CC(O)C(C)(C)O)1)c(O)cc(o2)c1c(C(=O)3)c2c(c4)c(cc(O)c4)O3 | + | SMILES COc(c(CC(O)C(C)(C)O)1)c(O)cc(o2)c1c(C(=O)3)c2c(c4)c(cc(O)c4)O3 |
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
-2.3616 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 -0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -1.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -1.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -1.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 0.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -0.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -1.0160 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 2 0 0 0 0
9 5 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 1 0 0 0 0
17 1 1 0 0 0 0
11 16 1 0 0 0 0
8 18 1 0 0 0 0
18 9 1 0 0 0 0
18 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
13 25 1 0 0 0 0
22 26 1 0 0 0 0
21 27 1 0 0 0 0
14 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 31
M SMT 1 OCH3
M SBV 1 31 -6.2802 4.0311
S SKP 8
ID FLIE1CNI0003
KNApSAcK_ID C00010057
NAME Mirificoumestan glycol
CAS_RN 114865-43-9
FORMULA C21H20O8
EXACTMASS 400.11581761599996
AVERAGEMASS 400.3787
SMILES COc(c(CC(O)C(C)(C)O)1)c(O)cc(o2)c1c(C(=O)3)c2c(c4)c(cc(O)c4)O3
M END
