Mol:FL5FAAGL0062
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.6622 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6622 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6622 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6622 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1059 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1059 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5496 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5496 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5496 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5496 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1059 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1059 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9933 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9933 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9933 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9933 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6912 -1.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6912 -1.2548 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 2 0 0 0 0 | + | 8 9 2 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 |
| − | 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 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 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 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
| − | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
| − | 22 31 1 0 0 0 0 | + | 22 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 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 35 1 0 0 0 0 | + | 37 35 1 0 0 0 0 |
| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0062 | + | ID FL5FAAGL0062 |
| − | KNApSAcK_ID C00005844 | + | KNApSAcK_ID C00005844 |
| − | NAME Kaempferol 3-(6''-malonylglucoside) | + | NAME Kaempferol 3-(6''-malonylglucoside) |
| − | CAS_RN 81149-02-2 | + | CAS_RN 81149-02-2 |
| − | FORMULA C24H22O14 | + | FORMULA C24H22O14 |
| − | EXACTMASS 534.100955412 | + | EXACTMASS 534.100955412 |
| − | AVERAGEMASS 534.42308 | + | AVERAGEMASS 534.42308 |
| − | SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2 | + | SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-3.6622 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2565 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 -0.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7521 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 0.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4628 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2731 1.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -1.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -2.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 -2.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -2.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -1.2548 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
36 37 1 0 0 0 0
37 35 1 0 0 0 0
37 38 2 0 0 0 0
S SKP 8
ID FL5FAAGL0062
KNApSAcK_ID C00005844
NAME Kaempferol 3-(6''-malonylglucoside)
CAS_RN 81149-02-2
FORMULA C24H22O14
EXACTMASS 534.100955412
AVERAGEMASS 534.42308
SMILES O=C(CC(O)=O)OCC(O1)C(O)C(O)C(O)C1OC(=C3c(c4)ccc(c4)O)C(=O)c(c(O3)2)c(O)cc(O)c2
M END
