Mol:FL2FA9GS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1506 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1506 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1506 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1506 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5943 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5943 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0380 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0380 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0380 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0380 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5943 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5943 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5183 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5183 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0746 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0746 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0746 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.0746 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5183 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5183 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6307 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6307 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1977 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1977 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7647 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7647 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7647 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7647 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1977 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1977 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6307 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6307 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5183 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5183 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7067 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7067 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5943 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5943 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3799 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.3799 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.0358 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0358 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5403 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5403 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.0622 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.0622 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4096 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4096 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9158 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.9158 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -2.8224 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8224 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3607 -2.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3607 -2.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2564 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2564 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0947 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0947 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0624 -0.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0624 -0.4712 0.0000 O 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 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 |
| − | 9 11 1 0 0 0 0 | + | 9 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 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 |
| − | 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 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 32 -2.0947 -0.7233 | + | M SVB 1 32 -2.0947 -0.7233 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FA9GS0002 | + | ID FL2FA9GS0002 |
| − | KNApSAcK_ID C00008137 | + | KNApSAcK_ID C00008137 |
| − | NAME Pinocembrin 5-O-glucoside | + | NAME Pinocembrin 5-O-glucoside |
| − | CAS_RN 522-55-6 | + | CAS_RN 522-55-6 |
| − | FORMULA C21H22O9 | + | FORMULA C21H22O9 |
| − | EXACTMASS 418.126382302 | + | EXACTMASS 418.126382302 |
| − | AVERAGEMASS 418.39398 | + | AVERAGEMASS 418.39398 |
| − | SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)cccc2)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)cccc2)(O)[C@@H](O)[C@@H](O)C(O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-1.1506 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 0.7174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5183 1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 2.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 -0.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -1.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0358 -1.7366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5403 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0622 -1.5387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4096 -1.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.8224 -1.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -2.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -0.4712 0.0000 O 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 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
1 18 1 0 0 0 0
3 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
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 CH2OH
M SVB 1 32 -2.0947 -0.7233
S SKP 8
ID FL2FA9GS0002
KNApSAcK_ID C00008137
NAME Pinocembrin 5-O-glucoside
CAS_RN 522-55-6
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)cccc2)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
