Mol:FL1DCANS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 21 22 0 0 0 0 0 0 0 0999 V2000 | + | 21 22 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8433 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8433 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8433 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8433 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3429 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3429 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8424 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8424 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8424 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8424 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3429 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3429 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3789 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3789 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1585 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1585 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1585 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1585 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3420 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3420 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6586 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6586 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1730 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1730 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6873 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6873 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6873 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6873 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1730 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1730 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6586 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6586 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3429 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3429 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2005 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2005 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3789 -1.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3789 -1.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2005 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2005 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7004 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7004 1.6172 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 |
| − | 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 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 7 19 2 0 0 0 0 | + | 7 19 2 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 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 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 -2.2005 0.7511 | + | M SVB 1 21 -2.2005 0.7511 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DCANS0001 | + | ID FL1DCANS0001 |
| − | KNApSAcK_ID C00000940 | + | KNApSAcK_ID C00000940 |
| − | NAME Asebogenin | + | NAME Asebogenin |
| − | CAS_RN 520-42-3 | + | CAS_RN 520-42-3 |
| − | FORMULA C16H16O5 | + | FORMULA C16H16O5 |
| − | EXACTMASS 288.099773622 | + | EXACTMASS 288.099773622 |
| − | AVERAGEMASS 288.29524 | + | AVERAGEMASS 288.29524 |
| − | SMILES COc(c1)cc(O)c(C(=O)CCc(c2)ccc(O)c2)c(O)1 | + | SMILES COc(c1)cc(O)c(C(=O)CCc(c2)ccc(O)c2)c(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
21 22 0 0 0 0 0 0 0 0999 V2000
-1.8433 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -1.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.6172 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
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 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 11 1 0 0 0 0
3 17 1 0 0 0 0
14 18 1 0 0 0 0
7 19 2 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.2005 0.7511
S SKP 8
ID FL1DCANS0001
KNApSAcK_ID C00000940
NAME Asebogenin
CAS_RN 520-42-3
FORMULA C16H16O5
EXACTMASS 288.099773622
AVERAGEMASS 288.29524
SMILES COc(c1)cc(O)c(C(=O)CCc(c2)ccc(O)c2)c(O)1
M END
