Mol:FLIDACNP0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 32 0 0 0 0 0 0 0 0999 V2000 | + | 27 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.7267 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7267 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7267 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7267 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1704 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1704 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6141 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6141 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6141 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6141 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1704 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1704 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0578 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0578 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4985 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4985 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4985 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4985 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0578 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0578 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0546 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0546 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0546 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0546 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6494 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6494 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2442 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2442 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2442 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2442 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6494 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6494 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0519 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0519 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8974 -1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8974 -1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3011 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3011 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8974 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8974 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2830 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2830 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8393 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8393 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8393 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8393 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2830 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2830 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8393 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8393 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3011 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3011 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1704 -0.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1704 -0.8772 0.0000 O 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 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 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 |
| − | 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 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 2 1 0 0 0 0 | + | 24 2 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
| − | 3 27 1 0 0 0 0 | + | 3 27 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIDACNP0001 | + | ID FLIDACNP0001 |
| − | KNApSAcK_ID C00009656 | + | KNApSAcK_ID C00009656 |
| − | NAME Neorautenanol | + | NAME Neorautenanol |
| − | CAS_RN 76175-39-8 | + | CAS_RN 76175-39-8 |
| − | FORMULA C21H18O6 | + | FORMULA C21H18O6 |
| − | EXACTMASS 366.110338308 | + | EXACTMASS 366.110338308 |
| − | AVERAGEMASS 366.36402 | + | AVERAGEMASS 366.36402 |
| − | SMILES O(c12)COc1cc(C36)c(OC3c(c4O)c(OC6)cc(O5)c(C=CC(C)(C)5)4)c2 | + | SMILES O(c12)COc1cc(C36)c(OC3c(c4O)c(OC6)cc(O5)c(C=CC(C)(C)5)4)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 32 0 0 0 0 0 0 0 0999 V2000
-1.7267 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -0.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 -1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3011 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 -0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -0.8772 0.0000 O 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 1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 15 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 2 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
3 27 1 0 0 0 0
S SKP 8
ID FLIDACNP0001
KNApSAcK_ID C00009656
NAME Neorautenanol
CAS_RN 76175-39-8
FORMULA C21H18O6
EXACTMASS 366.110338308
AVERAGEMASS 366.36402
SMILES O(c12)COc1cc(C36)c(OC3c(c4O)c(OC6)cc(O5)c(C=CC(C)(C)5)4)c2
M END
