Mol:FL2FA9NI0018
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 |
| − | -1.5764 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5764 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0555 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0555 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5346 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5346 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5346 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5346 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0555 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0555 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5764 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5764 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0137 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0137 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5072 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5072 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5072 -0.3192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.5072 -0.3192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.0137 -0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0137 -0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0275 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0275 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0137 -1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0137 -1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5619 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5619 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0962 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0962 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0962 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0962 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5619 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5619 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0275 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0275 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0555 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0555 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5759 0.8828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.5759 0.8828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.5759 1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5759 1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0962 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0962 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0555 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0555 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0241 1.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0241 1.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9336 0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9336 0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4336 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4336 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5098 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5098 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7953 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7953 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 11 13 2 0 0 0 0 | + | 11 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 11 1 0 0 0 0 | + | 17 11 1 0 0 0 0 |
| − | 5 18 1 0 0 0 0 | + | 5 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 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 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 6 24 1 0 0 0 0 | + | 6 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 2 26 1 0 0 0 0 | + | 2 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 -1.5098 -1.3716 | + | M SVB 2 29 -1.5098 -1.3716 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -1.9336 0.2995 | + | M SVB 1 27 -1.9336 0.2995 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FA9NI0018 | + | ID FL2FA9NI0018 |
| − | KNApSAcK_ID C00008455 | + | KNApSAcK_ID C00008455 |
| − | NAME Epoxycandidone | + | NAME Epoxycandidone |
| − | CAS_RN 109770-91-4 | + | CAS_RN 109770-91-4 |
| − | FORMULA C22H24O5 | + | FORMULA C22H24O5 |
| − | EXACTMASS 368.162373878 | + | EXACTMASS 368.162373878 |
| − | AVERAGEMASS 368.42296000000005 | + | AVERAGEMASS 368.42296000000005 |
| − | SMILES C(C(=O)1)C(c(c4)cccc4)Oc(c(CC(O3)C3(C)C)2)c(c(cc(OC)2)OC)1 | + | SMILES C(C(=O)1)C(c(c4)cccc4)Oc(c(CC(O3)C3(C)C)2)c(c(cc(OC)2)OC)1 |
M END | M END | ||
| − | |||
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
-1.5764 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -0.3192 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0137 -0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 -1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 0.8828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.5759 1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 1.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 -1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
9 11 1 0 0 0 0
7 12 2 0 0 0 0
11 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 11 1 0 0 0 0
5 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 19 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 0 0 0 0
2 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 -1.5098 -1.3716
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -1.9336 0.2995
S SKP 8
ID FL2FA9NI0018
KNApSAcK_ID C00008455
NAME Epoxycandidone
CAS_RN 109770-91-4
FORMULA C22H24O5
EXACTMASS 368.162373878
AVERAGEMASS 368.42296000000005
SMILES C(C(=O)1)C(c(c4)cccc4)Oc(c(CC(O3)C3(C)C)2)c(c(cc(OC)2)OC)1
M END
