Mol:FLIE1CNS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 26 0 0 0 0 0 0 0 0999 V2000 | + | 23 26 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3616 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3616 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3616 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8053 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2490 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2490 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2490 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8053 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8053 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6927 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1364 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1364 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1364 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6927 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6927 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6093 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6093 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6093 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6869 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6869 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9179 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9179 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4197 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4197 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4753 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4753 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3414 -1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3414 -1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2035 0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2035 0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9179 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9179 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 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 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 7 17 1 0 0 0 0 | + | 7 17 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 9 19 2 0 0 0 0 | + | 9 19 2 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 25 | + | M SBL 2 1 25 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 25 2.2035 0.3535 | + | M SVB 2 25 2.2035 0.3535 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 1.8462 -0.8826 | + | M SVB 1 23 1.8462 -0.8826 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIE1CNS0004 | + | ID FLIE1CNS0004 |
| − | KNApSAcK_ID C00009768 | + | KNApSAcK_ID C00009768 |
| − | NAME 3-Hydroxy-8,9-dimethoxycoumestan | + | NAME 3-Hydroxy-8,9-dimethoxycoumestan |
| − | CAS_RN 5252-40-4 | + | CAS_RN 5252-40-4 |
| − | FORMULA C17H12O6 | + | FORMULA C17H12O6 |
| − | EXACTMASS 312.063388116 | + | EXACTMASS 312.063388116 |
| − | AVERAGEMASS 312.27358 | + | AVERAGEMASS 312.27358 |
| − | SMILES COc(c4)c(OC)cc(c43)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1 | + | SMILES COc(c4)c(OC)cc(c43)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/
23 26 0 0 0 0 0 0 0 0999 V2000
-2.3616 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8053 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -0.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 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 16 1 0 0 0 0
16 11 2 0 0 0 0
7 17 1 0 0 0 0
1 2 1 0 0 0 0
18 1 1 0 0 0 0
12 17 1 0 0 0 0
9 19 2 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 2.2035 0.3535
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 1.8462 -0.8826
S SKP 8
ID FLIE1CNS0004
KNApSAcK_ID C00009768
NAME 3-Hydroxy-8,9-dimethoxycoumestan
CAS_RN 5252-40-4
FORMULA C17H12O6
EXACTMASS 312.063388116
AVERAGEMASS 312.27358
SMILES COc(c4)c(OC)cc(c43)c(C(=O)1)c(o3)c(c2)c(cc(O)c2)O1
M END
