Mol:FL7AAAGL0015
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.1280 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1280 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1280 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1280 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5717 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5717 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0154 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0154 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0154 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0154 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5717 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5717 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4591 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4591 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9028 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9028 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9028 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9028 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4591 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.4591 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3467 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3467 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2203 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2203 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7873 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7873 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7873 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7873 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2203 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2203 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3467 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3467 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6841 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6841 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3541 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3541 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5717 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5717 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4867 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4867 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0162 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0162 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7480 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7480 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2638 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2638 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7827 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7827 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0510 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0510 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5351 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5351 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5180 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5180 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6768 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6768 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4581 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4581 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3323 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3323 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5305 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5305 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1055 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1055 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6841 -1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6841 -1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1055 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1055 -2.3585 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 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 2 0 0 0 0 | + | 9 10 2 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 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0015 | + | ID FL7AAAGL0015 |
| − | KNApSAcK_ID C00006754 | + | KNApSAcK_ID C00006754 |
| − | NAME Pelargonidin 3-(6''-acetylglucoside) | + | NAME Pelargonidin 3-(6''-acetylglucoside) |
| − | CAS_RN 138590-96-2 | + | CAS_RN 138590-96-2 |
| − | FORMULA C23H23O11 | + | FORMULA C23H23O11 |
| − | EXACTMASS 475.124036578 | + | EXACTMASS 475.124036578 |
| − | AVERAGEMASS 475.42212 | + | AVERAGEMASS 475.42212 |
| − | SMILES c(c4)(ccc(c4)c([o+1]1)c(OC(O3)C(O)C(C(C(COC(C)=O)3)O)O)cc(c(O)2)c1cc(O)c2)O | + | SMILES c(c4)(ccc(c4)c([o+1]1)c(OC(O3)C(O)C(C(C(COC(C)=O)3)O)O)cc(c(O)2)c1cc(O)c2)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-3.1280 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.3467 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6841 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 -2.3585 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
S SKP 8
ID FL7AAAGL0015
KNApSAcK_ID C00006754
NAME Pelargonidin 3-(6''-acetylglucoside)
CAS_RN 138590-96-2
FORMULA C23H23O11
EXACTMASS 475.124036578
AVERAGEMASS 475.42212
SMILES c(c4)(ccc(c4)c([o+1]1)c(OC(O3)C(O)C(C(C(COC(C)=O)3)O)O)cc(c(O)2)c1cc(O)c2)O
M END
