Mol:FLIAADNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 24 0 0 0 0 0 0 0 0999 V2000 | + | 22 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0045 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0045 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0045 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0045 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8919 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8919 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8919 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8919 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3356 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3356 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2207 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2207 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2207 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2207 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3356 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3356 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7768 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7768 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7768 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7768 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9664 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9664 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9664 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9664 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3356 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3356 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5606 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5606 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5606 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5606 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9542 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9542 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6687 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6687 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 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 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 23 -6.3365 3.3698 | + | M SBV 1 23 -6.3365 3.3698 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAADNS0001 | + | ID FLIAADNS0001 |
| − | KNApSAcK_ID C00009458 | + | KNApSAcK_ID C00009458 |
| − | NAME 3'-O-Methylorobol | + | NAME 3'-O-Methylorobol |
| − | CAS_RN 36190-95-1 | + | CAS_RN 36190-95-1 |
| − | FORMULA C16H12O6 | + | FORMULA C16H12O6 |
| − | EXACTMASS 300.063388116 | + | EXACTMASS 300.063388116 |
| − | AVERAGEMASS 300.26288 | + | AVERAGEMASS 300.26288 |
| − | SMILES COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c1 | + | SMILES COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.0045 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 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
7 17 2 0 0 0 0
3 18 1 0 0 0 0
14 19 1 0 0 0 0
1 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SBV 1 23 -6.3365 3.3698
S SKP 8
ID FLIAADNS0001
KNApSAcK_ID C00009458
NAME 3'-O-Methylorobol
CAS_RN 36190-95-1
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c1
M END
