Mol:FLIHALNI0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 29 0 0 0 0 0 0 0 0999 V2000 | + | 27 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0045 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0045 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0045 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0045 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8919 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8919 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8919 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8919 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3356 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3356 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2207 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2207 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2207 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2207 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3356 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3356 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7768 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7768 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7768 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7768 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9664 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9664 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9664 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9664 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 -0.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 -0.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5606 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5606 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7768 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7768 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3716 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3716 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5606 -1.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5606 -1.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0043 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0043 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4482 1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4482 1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9262 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9262 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5604 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5604 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8846 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8846 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1701 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1701 -1.3752 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 2 0 0 0 0 | + | 7 8 2 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 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 9 18 2 0 0 0 0 | + | 9 18 2 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 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 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 22 25 2 0 0 0 0 | + | 22 25 2 0 0 0 0 |
| − | 3 26 1 0 0 0 0 | + | 3 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 26 27 | + | M SAL 1 2 26 27 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 28 -6.9537 3.6721 | + | M SBV 1 28 -6.9537 3.6721 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIHALNI0003 | + | ID FLIHALNI0003 |
| − | KNApSAcK_ID C00010043 | + | KNApSAcK_ID C00010043 |
| − | NAME Licoarylcoumarin | + | NAME Licoarylcoumarin |
| − | CAS_RN 125709-31-1 | + | CAS_RN 125709-31-1 |
| − | FORMULA C21H20O6 | + | FORMULA C21H20O6 |
| − | EXACTMASS 368.125988372 | + | EXACTMASS 368.125988372 |
| − | AVERAGEMASS 368.37989999999996 | + | AVERAGEMASS 368.37989999999996 |
| − | SMILES COc(c3)c(C=1)c(c(c(O)3)C(C)(C)C=C)OC(=O)C1c(c2)c(O)cc(O)c2 | + | SMILES COc(c3)c(C=1)c(c(c(O)3)C(C)(C)C=C)OC(=O)C1c(c2)c(O)cc(O)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-2.0045 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -0.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -1.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 -1.3752 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 2 0 0 0 0
8 9 1 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
1 17 1 0 0 0 0
9 18 2 0 0 0 0
16 19 1 0 0 0 0
14 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
3 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SBV 1 28 -6.9537 3.6721
S SKP 8
ID FLIHALNI0003
KNApSAcK_ID C00010043
NAME Licoarylcoumarin
CAS_RN 125709-31-1
FORMULA C21H20O6
EXACTMASS 368.125988372
AVERAGEMASS 368.37989999999996
SMILES COc(c3)c(C=1)c(c(c(O)3)C(C)(C)C=C)OC(=O)C1c(c2)c(O)cc(O)c2
M END
