Mol:FL2FAAGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.4438 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4438 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4438 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4438 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0566 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0566 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5571 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5571 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5571 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5571 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0566 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0566 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0575 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0575 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5580 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5580 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5580 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5580 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0575 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0575 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0581 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0581 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5724 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5724 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0868 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0868 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0868 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0868 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5724 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5724 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0581 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0581 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5580 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5580 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0566 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0566 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9440 0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9440 0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4555 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4555 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2282 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2282 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7631 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7631 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1916 0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1916 0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9990 0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9990 0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5706 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5706 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7380 -0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7380 -0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6000 -0.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6000 -0.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4089 -0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4089 -0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0575 -1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0575 -1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6000 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6000 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6351 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6351 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4320 0.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4320 0.8268 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 |
| − | 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 |
| − | 9 17 1 1 0 0 0 | + | 9 17 1 1 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 20 23 1 1 0 0 0 | + | 20 23 1 1 0 0 0 |
| − | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 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 |
| − | 7 29 2 0 0 0 0 | + | 7 29 2 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 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 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 34 -5.6295 4.4908 | + | M SBV 1 34 -5.6295 4.4908 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FAAGS0003 | + | ID FL2FAAGS0003 |
| − | KNApSAcK_ID C00000998 | + | KNApSAcK_ID C00000998 |
| − | NAME Prunin | + | NAME Prunin |
| − | CAS_RN 529-55-5 | + | CAS_RN 529-55-5 |
| − | FORMULA C21H22O10 | + | FORMULA C21H22O10 |
| − | EXACTMASS 434.121296924 | + | EXACTMASS 434.121296924 |
| − | AVERAGEMASS 434.39338 | + | AVERAGEMASS 434.39338 |
| − | SMILES C(O3)(c(c4)ccc(O)c4)([H])CC(=O)c(c31)c(cc(OC(O2)C(O)C(O)C(O)C2CO)c1)O | + | SMILES C(O3)(c(c4)ccc(O)c4)([H])CC(=O)c(c31)c(cc(OC(O2)C(O)C(O)C(O)C2CO)c1)O |
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
-0.4438 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 -1.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7631 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 0.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 -0.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -0.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 -0.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 -1.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 0.8268 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
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
9 17 1 1 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
20 23 1 1 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 21 1 0 0 0 0
23 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
7 29 2 0 0 0 0
14 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 ^CH2OH
M SBV 1 34 -5.6295 4.4908
S SKP 8
ID FL2FAAGS0003
KNApSAcK_ID C00000998
NAME Prunin
CAS_RN 529-55-5
FORMULA C21H22O10
EXACTMASS 434.121296924
AVERAGEMASS 434.39338
SMILES C(O3)(c(c4)ccc(O)c4)([H])CC(=O)c(c31)c(cc(OC(O2)C(O)C(O)C(O)C2CO)c1)O
M END
