Mol:FL5FF9NI0004
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.4623 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4623 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4623 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4623 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0940 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0940 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6503 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6503 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6503 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6503 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0940 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0940 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2066 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2066 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7629 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7629 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7629 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7629 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2066 0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2066 0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2066 -1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2066 -1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3190 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3190 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8860 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8860 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4530 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4530 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4530 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4530 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8860 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8860 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3190 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3190 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0946 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0946 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0192 0.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0192 0.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5986 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5986 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1863 0.4370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1863 0.4370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.6692 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6692 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7655 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7655 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7569 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7569 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4530 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4530 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6289 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6289 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4949 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4949 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3721 0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3721 0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8087 1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8087 1.8952 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
| − | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 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 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 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 |
| − | 23 22 1 0 0 0 0 | + | 23 22 1 0 0 0 0 |
| − | 8 26 1 0 0 0 0 | + | 8 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 6 28 1 0 0 0 0 | + | 6 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 31 0.3721 0.9955 | + | M SVB 2 31 0.3721 0.9955 |
| − | 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 1.9732 -0.7261 | + | M SVB 1 29 1.9732 -0.7261 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FF9NI0004 | + | ID FL5FF9NI0004 |
| − | KNApSAcK_ID C00004989 | + | KNApSAcK_ID C00004989 |
| − | NAME Gnaphaliin 7-epoxymethylbutyl ether | + | NAME Gnaphaliin 7-epoxymethylbutyl ether |
| − | CAS_RN 94390-13-3 | + | CAS_RN 94390-13-3 |
| − | FORMULA C22H22O7 | + | FORMULA C22H22O7 |
| − | EXACTMASS 398.136553058 | + | EXACTMASS 398.136553058 |
| − | AVERAGEMASS 398.40588 | + | AVERAGEMASS 398.40588 |
| − | SMILES O=C(c12)C(OC)=C(c(c4)cccc4)Oc1c(OC)c(OCC(O3)C(C)(C)3)cc(O)2 | + | SMILES O=C(c12)C(OC)=C(c(c4)cccc4)Oc1c(OC)c(OCC(O3)C(C)(C)3)cc(O)2 |
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
-0.4623 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0940 0.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 0.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 0.4370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.6692 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4530 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 1.8952 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
18 3 1 0 0 0 0
19 1 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 22 1 0 0 0 0
8 26 1 0 0 0 0
26 27 1 0 0 0 0
6 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 0.3721 0.9955
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 1.9732 -0.7261
S SKP 8
ID FL5FF9NI0004
KNApSAcK_ID C00004989
NAME Gnaphaliin 7-epoxymethylbutyl ether
CAS_RN 94390-13-3
FORMULA C22H22O7
EXACTMASS 398.136553058
AVERAGEMASS 398.40588
SMILES O=C(c12)C(OC)=C(c(c4)cccc4)Oc1c(OC)c(OCC(O3)C(C)(C)3)cc(O)2
M END
