Mol:FLIECANI0001
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 |
| − | -1.3849 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3849 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3849 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3849 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8286 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8286 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2723 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2723 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2723 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2723 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8286 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8286 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2840 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2840 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8403 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8403 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8403 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8403 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2840 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2840 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3964 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3964 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3964 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3964 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9911 -0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9911 -0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5859 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5859 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5859 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5859 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9911 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9911 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2898 -0.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2898 -0.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1801 -0.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1801 -0.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3964 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3964 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9330 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9330 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9330 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9330 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5566 -1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5566 -1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5566 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5566 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1801 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1801 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8286 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8286 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7422 1.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7422 1.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2422 2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2422 2.4875 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 |
| − | 12 17 1 0 0 0 0 | + | 12 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 9 19 2 0 0 0 0 | + | 9 19 2 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 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 |
| − | 3 25 1 0 0 0 0 | + | 3 25 1 0 0 0 0 |
| − | 1 26 1 0 0 0 0 | + | 1 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 SVB 1 29 -1.7422 1.6215 | + | M SVB 1 29 -1.7422 1.6215 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIECANI0001 | + | ID FLIECANI0001 |
| − | KNApSAcK_ID C00009777 | + | KNApSAcK_ID C00009777 |
| − | NAME Glycyrol;Neoglycyrol;1,9-Dihydroxy-3-methoxy-2-prenylcoumestan | + | NAME Glycyrol;Neoglycyrol;1,9-Dihydroxy-3-methoxy-2-prenylcoumestan |
| − | CAS_RN 23013-84-5 | + | CAS_RN 23013-84-5 |
| − | FORMULA C21H18O6 | + | FORMULA C21H18O6 |
| − | EXACTMASS 366.110338308 | + | EXACTMASS 366.110338308 |
| − | AVERAGEMASS 366.36402 | + | AVERAGEMASS 366.36402 |
| − | SMILES COc(c(CC=C(C)C)4)cc(c3c4O)OC(c(c23)c(c1)c(o2)cc(O)c1)=O | + | SMILES COc(c(CC=C(C)C)4)cc(c3c4O)OC(c(c23)c(c1)c(o2)cc(O)c1)=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
-1.3849 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8403 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 -0.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1801 -0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7422 1.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 2.4875 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
12 17 1 0 0 0 0
14 18 1 0 0 0 0
9 19 2 0 0 0 0
2 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
3 25 1 0 0 0 0
1 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 SVB 1 29 -1.7422 1.6215
S SKP 8
ID FLIECANI0001
KNApSAcK_ID C00009777
NAME Glycyrol;Neoglycyrol;1,9-Dihydroxy-3-methoxy-2-prenylcoumestan
CAS_RN 23013-84-5
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES COc(c(CC=C(C)C)4)cc(c3c4O)OC(c(c23)c(c1)c(o2)cc(O)c1)=O
M END
