Mol:FL5FACNSS009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 39 0 0 0 0 0 0 0 0999 V2000 | + | 37 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4089 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4089 -2.5106 0.0000 C 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
| − | 30 33 2 0 0 0 0 | + | 30 33 2 0 0 0 0 |
| − | 34 30 1 0 0 0 0 | + | 34 30 1 0 0 0 0 |
| − | 16 34 1 0 0 0 0 | + | 16 34 1 0 0 0 0 |
| − | 19 35 1 0 0 0 0 | + | 19 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 FL5FACNSS009 | + | ID FL5FACNSS009 |
| − | KNApSAcK_ID C00004964 | + | KNApSAcK_ID C00004964 |
| − | NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate | + | NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate |
| − | CAS_RN 60534-79-4 | + | CAS_RN 60534-79-4 |
| − | FORMULA C17H12O17S3 | + | FORMULA C17H12O17S3 |
| − | EXACTMASS 583.923661028 | + | EXACTMASS 583.923661028 |
| − | AVERAGEMASS 584.46498 | + | AVERAGEMASS 584.46498 |
| − | SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O | + | SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 39 0 0 0 0 0 0 0 0999 V2000
-1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -2.5106 0.0000 C 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
3 18 1 0 0 0 0
8 19 1 0 0 0 0
1 20 1 0 0 0 0
15 21 1 0 0 0 0
23 24 2 0 0 0 0
23 25 2 0 0 0 0
22 23 1 0 0 0 0
20 23 1 0 0 0 0
27 28 2 0 0 0 0
27 29 2 0 0 0 0
26 27 1 0 0 0 0
21 27 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
30 33 2 0 0 0 0
34 30 1 0 0 0 0
16 34 1 0 0 0 0
19 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
S SKP 8
ID FL5FACNSS009
KNApSAcK_ID C00004964
NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate
CAS_RN 60534-79-4
FORMULA C17H12O17S3
EXACTMASS 583.923661028
AVERAGEMASS 584.46498
SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O
M END
