Mol:FL1DE9NS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 23 0 0 0 0 0 0 0 0999 V2000 | + | 22 23 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0176 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0176 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0176 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0176 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4636 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4636 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9096 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9096 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9096 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9096 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4636 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4636 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3559 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3559 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7480 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7480 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2981 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2981 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8365 -0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8365 -0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3749 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3749 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3749 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3749 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8365 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8365 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2981 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2981 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3559 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3559 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4636 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4636 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0436 0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0436 0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3749 0.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3749 0.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8750 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8750 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1868 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1868 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7515 2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7515 2.1459 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 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
| − | 5 18 1 0 0 0 0 | + | 5 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 22 | + | M SAL 2 2 21 22 |
| − | M SBL 2 1 22 | + | M SBL 2 1 22 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 22 -1.1868 1.2456 | + | M SVB 2 22 -1.1868 1.2456 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 20 | + | M SBL 1 1 20 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 20 -2.3749 0.9721 | + | M SVB 1 20 -2.3749 0.9721 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DE9NS0001 | + | ID FL1DE9NS0001 |
| − | KNApSAcK_ID C00007941 | + | KNApSAcK_ID C00007941 |
| − | NAME Dihydropashanone | + | NAME Dihydropashanone |
| − | CAS_RN 41997-41-5 | + | CAS_RN 41997-41-5 |
| − | FORMULA C17H18O5 | + | FORMULA C17H18O5 |
| − | EXACTMASS 302.115423686 | + | EXACTMASS 302.115423686 |
| − | AVERAGEMASS 302.32182 | + | AVERAGEMASS 302.32182 |
| − | SMILES COc(c1)c(OC)c(O)c(C(=O)CCc(c2)cccc2)c(O)1 | + | SMILES COc(c1)c(OC)c(O)c(C(=O)CCc(c2)cccc2)c(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
-2.0176 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 -0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 -0.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 -1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 0.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 0.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7515 2.1459 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
9 10 1 0 0 0 0
10 11 2 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 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
5 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 -1.1868 1.2456
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 -2.3749 0.9721
S SKP 8
ID FL1DE9NS0001
KNApSAcK_ID C00007941
NAME Dihydropashanone
CAS_RN 41997-41-5
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES COc(c1)c(OC)c(O)c(C(=O)CCc(c2)cccc2)c(O)1
M END
