Mol:FL4DCBNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2817 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2817 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7608 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7608 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2399 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2399 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2399 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2399 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7608 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7608 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2817 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2817 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7190 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7190 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1981 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1981 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.1981 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1981 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.7190 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7190 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3222 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3222 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7190 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7190 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8566 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8566 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3910 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3910 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3910 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3910 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8566 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8566 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3222 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3222 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2332 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2332 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7608 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7608 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9244 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9244 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6389 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6389 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6389 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6389 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1388 1.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1388 1.6234 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 6 0 0 0 | + | 9 11 1 6 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 |
| − | 8 18 1 1 0 0 0 | + | 8 18 1 1 0 0 0 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 -2.6389 0.7573 | + | M SVB 2 24 -2.6389 0.7573 |
| − | 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 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 1.9244 1.364 | + | M SVB 1 22 1.9244 1.364 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DCBNS0001 | + | ID FL4DCBNS0001 |
| − | KNApSAcK_ID C00008559 | + | KNApSAcK_ID C00008559 |
| − | NAME Aromadendrin 7,4'-dimethyl ether | + | NAME Aromadendrin 7,4'-dimethyl ether |
| − | CAS_RN 41515-76-8 | + | CAS_RN 41515-76-8 |
| − | FORMULA C17H16O6 | + | FORMULA C17H16O6 |
| − | EXACTMASS 316.094688244 | + | EXACTMASS 316.094688244 |
| − | AVERAGEMASS 316.30534 | + | AVERAGEMASS 316.30534 |
| − | SMILES COc(c3)ccc(c3)[C@@H](O1)[C@@H](O)C(=O)c(c(O)2)c(cc(OC)c2)1 | + | SMILES COc(c3)ccc(c3)[C@@H](O1)[C@@H](O)C(=O)c(c(O)2)c(cc(OC)c2)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.2817 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2817 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1981 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7190 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 1.6234 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 6 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
8 18 1 1 0 0 0
2 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 -2.6389 0.7573
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 1.9244 1.364
S SKP 8
ID FL4DCBNS0001
KNApSAcK_ID C00008559
NAME Aromadendrin 7,4'-dimethyl ether
CAS_RN 41515-76-8
FORMULA C17H16O6
EXACTMASS 316.094688244
AVERAGEMASS 316.30534
SMILES COc(c3)ccc(c3)[C@@H](O1)[C@@H](O)C(=O)c(c(O)2)c(cc(OC)c2)1
M END
