Mol:FL7AAAGL0016
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.7044 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7044 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7044 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7044 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1481 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1481 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5918 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5918 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5918 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5918 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1481 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1481 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0355 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0355 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4792 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4792 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4792 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4792 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0355 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -2.0355 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9231 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9231 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3561 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3561 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2109 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2109 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2109 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2109 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3561 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3561 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9231 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9231 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2605 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2605 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7777 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7777 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1481 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1481 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0631 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0631 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4398 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4398 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1715 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1715 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6873 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6873 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2063 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2063 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4746 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4746 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9587 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9587 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0584 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0584 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1004 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1004 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8817 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8817 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7559 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7559 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9541 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9541 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5291 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5291 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5291 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5291 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1066 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1066 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6841 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6841 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2605 -1.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2605 -1.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6841 -2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6841 -2.3571 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 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAAGL0016 | + | ID FL7AAAGL0016 |
| − | KNApSAcK_ID C00006755 | + | KNApSAcK_ID C00006755 |
| − | NAME Pelargonidin 3-(6''-malonylglucoside) | + | NAME Pelargonidin 3-(6''-malonylglucoside) |
| − | CAS_RN 165070-68-8 | + | CAS_RN 165070-68-8 |
| − | FORMULA C24H23O13 | + | FORMULA C24H23O13 |
| − | EXACTMASS 519.113865822 | + | EXACTMASS 519.113865822 |
| − | AVERAGEMASS 519.43162 | + | AVERAGEMASS 519.43162 |
| − | SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C(O)4)O)Oc(c2c(c3)ccc(c3)O)cc(c1O)c([o+1]2)cc(c1)O | + | SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C(O)4)O)Oc(c2c(c3)ccc(c3)O)cc(c1O)c([o+1]2)cc(c1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-3.7044 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 0.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 1.3766 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.9231 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 1.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 2.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 1.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -0.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -0.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -0.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 -1.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -2.3571 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 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
S SKP 8
ID FL7AAAGL0016
KNApSAcK_ID C00006755
NAME Pelargonidin 3-(6''-malonylglucoside)
CAS_RN 165070-68-8
FORMULA C24H23O13
EXACTMASS 519.113865822
AVERAGEMASS 519.43162
SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C(O)4)O)Oc(c2c(c3)ccc(c3)O)cc(c1O)c([o+1]2)cc(c1)O
M END
