Mol:FLIAAAND0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 35 0 0 0 0 0 0 0 0999 V2000 | + | 31 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3183 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3183 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3183 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3183 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7620 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7620 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2057 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2057 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2057 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2057 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7620 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7620 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6494 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6494 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0931 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0931 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0931 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0931 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6494 0.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6494 0.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4630 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4630 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4630 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4630 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0577 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0577 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6525 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6525 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6525 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6525 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0577 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0577 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6494 -1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6494 -1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2473 -1.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2473 -1.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8421 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8421 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8421 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8421 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2473 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2473 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7620 -1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7620 -1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8421 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8421 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4963 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4963 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8956 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8956 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5344 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5344 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7957 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7957 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8555 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8555 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4963 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4963 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5351 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5351 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1759 2.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1759 2.2521 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 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 |
| − | 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 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 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 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 3 22 1 0 0 0 0 | + | 3 22 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 19 24 1 0 0 0 0 | + | 19 24 1 0 0 0 0 |
| − | 6 25 1 0 0 0 0 | + | 6 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 1 1 0 0 0 0 | + | 27 1 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAAAND0001 | + | ID FLIAAAND0001 |
| − | KNApSAcK_ID C00009939 | + | KNApSAcK_ID C00009939 |
| − | NAME Ulexone C | + | NAME Ulexone C |
| − | CAS_RN 128988-22-7 | + | CAS_RN 128988-22-7 |
| − | FORMULA C25H24O6 | + | FORMULA C25H24O6 |
| − | EXACTMASS 420.1572885 | + | EXACTMASS 420.1572885 |
| − | AVERAGEMASS 420.45446 | + | AVERAGEMASS 420.45446 |
| − | SMILES c(c21)(c(O3)c(C(=O)C(c(c4)ccc(O5)c4C=CC5(C)C)=C3)c(c2)O)CC(O1)C(C)(C)O | + | SMILES c(c21)(c(O3)c(C(=O)C(c(c4)ccc(O5)c4C=CC5(C)C)=C3)c(c2)O)CC(O1)C(C)(C)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-2.3183 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 0.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6494 -1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 -1.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 -1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 2.2521 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 2 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
1 2 1 0 0 0 0
7 17 2 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 21 2 0 0 0 0
21 15 1 0 0 0 0
3 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
6 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 1 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
S SKP 8
ID FLIAAAND0001
KNApSAcK_ID C00009939
NAME Ulexone C
CAS_RN 128988-22-7
FORMULA C25H24O6
EXACTMASS 420.1572885
AVERAGEMASS 420.45446
SMILES c(c21)(c(O3)c(C(=O)C(c(c4)ccc(O5)c4C=CC5(C)C)=C3)c(c2)O)CC(O1)C(C)(C)O
M END
