Mol:FLIE1CNI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 30 0 0 0 0 0 0 0 0999 V2000 | + | 27 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3616 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3616 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8053 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2490 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2490 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8053 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6927 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1364 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6927 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6093 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6093 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6910 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6910 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9179 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9179 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1364 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6075 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6075 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6075 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1993 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1993 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0157 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0157 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2035 -1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 -1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2035 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9179 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9179 -0.7535 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 2 0 0 0 0 | + | 21 22 2 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 |
| − | 14 26 1 0 0 0 0 | + | 14 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 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 SBV 1 29 -6.2802 4.2937 | + | M SBV 1 29 -6.2802 4.2937 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIE1CNI0001 | + | ID FLIE1CNI0001 |
| − | KNApSAcK_ID C00010055 | + | KNApSAcK_ID C00010055 |
| − | NAME Mirificoumestan;3,9-Dihydroxy-8-methoxy-7-prenylcoumestan | + | NAME Mirificoumestan;3,9-Dihydroxy-8-methoxy-7-prenylcoumestan |
| − | CAS_RN 114865-41-7 | + | CAS_RN 114865-41-7 |
| − | FORMULA C21H18O6 | + | FORMULA C21H18O6 |
| − | EXACTMASS 366.110338308 | + | EXACTMASS 366.110338308 |
| − | AVERAGEMASS 366.36402 | + | AVERAGEMASS 366.36402 |
| − | SMILES COc(c(O)4)c(CC=C(C)C)c(c3c4)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 | + | SMILES COc(c(O)4)c(CC=C(C)C)c(c3c4)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 30 0 0 0 0 0 0 0 0999 V2000
-2.3616 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -1.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 0.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -0.7535 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 2 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
14 26 1 0 0 0 0
26 27 1 0 0 0 0
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 SBV 1 29 -6.2802 4.2937
S SKP 8
ID FLIE1CNI0001
KNApSAcK_ID C00010055
NAME Mirificoumestan;3,9-Dihydroxy-8-methoxy-7-prenylcoumestan
CAS_RN 114865-41-7
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES COc(c(O)4)c(CC=C(C)C)c(c3c4)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1
M END
