Mol:FL1B1CNS0002
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 |
| − | -1.2767 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2767 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2767 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2767 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7959 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7959 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3152 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3152 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3152 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3152 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7959 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7959 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7065 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7065 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3541 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3541 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7065 0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7065 0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8344 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8344 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5905 -0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5905 -0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1111 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1111 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0374 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0374 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5634 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5634 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8546 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8546 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4370 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4370 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7282 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7282 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4370 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4370 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8546 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8546 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7278 -1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7278 -1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1199 -0.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1199 -0.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8344 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8344 -0.4881 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 |
| − | 1 7 1 0 0 0 0 | + | 1 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 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 8 12 1 0 0 0 0 | + | 8 12 1 0 0 0 0 |
| − | 8 13 1 0 0 0 0 | + | 8 13 1 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 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 2 0 0 0 0 | + | 18 19 2 0 0 0 0 |
| − | 19 14 1 0 0 0 0 | + | 19 14 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 17 21 1 0 0 0 0 | + | 17 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 -9.6259 5.8451 | + | M SBV 1 23 -9.6259 5.8451 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1B1CNS0002 | + | ID FL1B1CNS0002 |
| − | KNApSAcK_ID C00008069 | + | KNApSAcK_ID C00008069 |
| − | NAME 2,6,3'-Trihydroxy-4'-methoxy-2-benzylcoumaranone | + | NAME 2,6,3'-Trihydroxy-4'-methoxy-2-benzylcoumaranone |
| − | CAS_RN 93012-79-4 | + | CAS_RN 93012-79-4 |
| − | FORMULA C16H14O6 | + | FORMULA C16H14O6 |
| − | EXACTMASS 302.07903818 | + | EXACTMASS 302.07903818 |
| − | AVERAGEMASS 302.27876000000003 | + | AVERAGEMASS 302.27876000000003 |
| − | SMILES COc(c3)c(O)cc(c3)CC(O)(O1)C(=O)c(c2)c(cc(O)c2)1 | + | SMILES COc(c3)c(O)cc(c3)CC(O)(O1)C(=O)c(c2)c(cc(O)c2)1 |
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
-1.2767 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 0.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8344 1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 -0.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 0.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 -0.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7282 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4370 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -1.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -0.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 -0.4881 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
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 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 18 1 0 0 0 0
18 19 2 0 0 0 0
19 14 1 0 0 0 0
16 20 1 0 0 0 0
17 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 -9.6259 5.8451
S SKP 8
ID FL1B1CNS0002
KNApSAcK_ID C00008069
NAME 2,6,3'-Trihydroxy-4'-methoxy-2-benzylcoumaranone
CAS_RN 93012-79-4
FORMULA C16H14O6
EXACTMASS 302.07903818
AVERAGEMASS 302.27876000000003
SMILES COc(c3)c(O)cc(c3)CC(O)(O1)C(=O)c(c2)c(cc(O)c2)1
M END
