Mol:FL2FE9GS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.2342 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2342 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2867 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2867 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8076 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8076 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8076 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8076 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2867 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2867 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2342 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2342 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3285 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3285 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8494 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8494 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8494 0.1249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.8494 0.1249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.3285 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3285 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3285 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3285 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4291 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4291 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9578 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9578 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4865 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4865 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4865 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4865 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9578 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9578 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4291 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4291 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7108 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7108 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6643 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6643 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0331 0.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.0331 0.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.7031 0.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7031 0.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0646 0.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0646 0.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4300 0.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4300 0.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7600 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7600 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3985 0.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.3985 0.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.5545 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5545 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0306 -0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0306 -0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9447 -0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9447 -0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1676 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1676 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5469 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5469 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4902 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4902 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4168 1.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4168 1.6618 0.0000 O 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 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 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 2 29 1 0 0 0 0 | + | 2 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 -2.4902 1.2857 | + | M SVB 2 34 -2.4902 1.2857 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -0.1676 -0.9276 | + | M SVB 1 32 -0.1676 -0.9276 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FE9GS0002 | + | ID FL2FE9GS0002 |
| − | KNApSAcK_ID C00008485 | + | KNApSAcK_ID C00008485 |
| − | NAME 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside | + | NAME 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside |
| − | CAS_RN 150036-32-1 | + | CAS_RN 150036-32-1 |
| − | FORMULA C22H24O10 | + | FORMULA C22H24O10 |
| − | EXACTMASS 448.136946988 | + | EXACTMASS 448.136946988 |
| − | AVERAGEMASS 448.41996000000006 | + | AVERAGEMASS 448.41996000000006 |
| − | SMILES O(C)c(c(O)3)c(c(cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)2)C(=O)CC(O2)c(c1)cccc1 | + | SMILES O(C)c(c(O)3)c(c(cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)2)C(=O)CC(O2)c(c1)cccc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.2342 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 0.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3285 -0.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 0.1249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3285 0.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3285 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 0.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0331 0.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7031 0.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0646 0.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4300 0.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7600 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 0.6257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5545 0.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -0.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 1.6618 0.0000 O 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
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
6 18 1 0 0 0 0
1 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
18 23 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
2 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -2.4902 1.2857
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -0.1676 -0.9276
S SKP 8
ID FL2FE9GS0002
KNApSAcK_ID C00008485
NAME 6,7-Dihydroxy-5-methoxyflavanone 7-O-glucoside
CAS_RN 150036-32-1
FORMULA C22H24O10
EXACTMASS 448.136946988
AVERAGEMASS 448.41996000000006
SMILES O(C)c(c(O)3)c(c(cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)2)C(=O)CC(O2)c(c1)cccc1
M END
