Mol:FL1CG9NI0002
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 30 0 0 0 0 0 0 0 0999 V2000 | + | 29 30 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.6704 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6704 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6704 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6704 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2267 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2267 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7830 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7830 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7830 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7830 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2267 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2267 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5371 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5371 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0934 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0934 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0190 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0190 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5799 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5799 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0190 -1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0190 -1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5799 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5799 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1325 0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1325 0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6852 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6852 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6852 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6852 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1325 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1325 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1325 -1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1325 -1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2792 -0.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2792 -0.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1325 0.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1325 0.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6839 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6839 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6839 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6839 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2340 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2340 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2340 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2340 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7830 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7830 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1337 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1337 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3997 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3997 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6852 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6852 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0274 0.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0274 0.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6871 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6871 -0.4014 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 18 14 1 0 0 0 0 | + | 18 14 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 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 |
| − | 20 22 2 0 0 0 0 | + | 20 22 2 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 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 15 26 1 0 0 0 0 | + | 15 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 12 28 1 0 0 0 0 | + | 12 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 27 | + | M SBL 1 1 27 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 27 -6.6300 3.1804 | + | M SBV 1 27 -6.6300 3.1804 |
| − | 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 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 29 -5.3630 3.4059 | + | M SBV 2 29 -5.3630 3.4059 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CG9NI0002 | + | ID FL1CG9NI0002 |
| − | KNApSAcK_ID C00007118 | + | KNApSAcK_ID C00007118 |
| − | NAME Melafolone | + | NAME Melafolone |
| − | CAS_RN 129724-42-1 | + | CAS_RN 129724-42-1 |
| − | FORMULA C22H24O7 | + | FORMULA C22H24O7 |
| − | EXACTMASS 400.152203122 | + | EXACTMASS 400.152203122 |
| − | AVERAGEMASS 400.42176000000006 | + | AVERAGEMASS 400.42176000000006 |
| − | SMILES C(C(=O)c(c2OC)c(c(c(c2OC(C(C)CC)=O)O)OC)O)=Cc(c1)cccc1 | + | SMILES C(C(=O)c(c2OC)c(c(c(c2OC(C(C)CC)=O)O)OC)O)=Cc(c1)cccc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 30 0 0 0 0 0 0 0 0999 V2000
1.6704 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0190 -1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0190 -1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 -1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -0.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 0.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 0.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 -0.4014 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
16 17 1 0 0 0 0
18 14 1 0 0 0 0
13 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
21 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
12 28 1 0 0 0 0
28 29 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 27
M SMT 1 ^OCH3
M SBV 1 27 -6.6300 3.1804
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 29
M SMT 2 OCH3
M SBV 2 29 -5.3630 3.4059
S SKP 8
ID FL1CG9NI0002
KNApSAcK_ID C00007118
NAME Melafolone
CAS_RN 129724-42-1
FORMULA C22H24O7
EXACTMASS 400.152203122
AVERAGEMASS 400.42176000000006
SMILES C(C(=O)c(c2OC)c(c(c(c2OC(C(C)CC)=O)O)OC)O)=Cc(c1)cccc1
M END
