Mol:FLIEBANI0001
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 |
| − | -2.8957 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8957 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8957 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8957 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3394 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3394 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7831 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7831 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7831 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7831 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3394 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3394 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2268 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2268 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6705 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6705 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2268 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2268 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1144 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1144 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1144 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1144 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4804 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4804 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0752 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0752 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0752 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0752 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4804 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4804 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2251 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2251 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4520 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4520 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6705 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6705 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1143 1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1143 1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6694 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6694 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2636 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2636 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8578 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8578 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8578 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8578 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4520 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4520 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7758 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7758 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0613 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0613 -0.7004 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 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 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 |
| − | 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 -7.8449 4.3469 | + | M SBV 1 29 -7.8449 4.3469 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIEBANI0001 | + | ID FLIEBANI0001 |
| − | KNApSAcK_ID C00010058 | + | KNApSAcK_ID C00010058 |
| − | NAME 3,9-Dihydroxy-1-methoxy-8-prenylcoumestan | + | NAME 3,9-Dihydroxy-1-methoxy-8-prenylcoumestan |
| − | CAS_RN 128351-78-0 | + | CAS_RN 128351-78-0 |
| − | FORMULA C21H18O6 | + | FORMULA C21H18O6 |
| − | EXACTMASS 366.110338308 | + | EXACTMASS 366.110338308 |
| − | AVERAGEMASS 366.36402 | + | AVERAGEMASS 366.36402 |
| − | SMILES COc(c4)c(c31)c(cc(O)4)OC(c(c(c(o3)2)cc(c(O)c2)CC=C(C)C)1)=O | + | SMILES COc(c4)c(c31)c(cc(O)4)OC(c(c(c(o3)2)cc(c(O)c2)CC=C(C)C)1)=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/
27 30 0 0 0 0 0 0 0 0999 V2000
-2.8957 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -0.7004 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
14 20 1 0 0 0 0
13 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
3 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 -7.8449 4.3469
S SKP 8
ID FLIEBANI0001
KNApSAcK_ID C00010058
NAME 3,9-Dihydroxy-1-methoxy-8-prenylcoumestan
CAS_RN 128351-78-0
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES COc(c4)c(c31)c(cc(O)4)OC(c(c(c(o3)2)cc(c(O)c2)CC=C(C)C)1)=O
M END
