Mol:FL5FAAGL0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 45 0 0 0 0 0 0 0 0999 V2000 | + | 41 45 0 0 0 0 0 0 0 0999 V2000 |
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| − | 0.8033 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8033 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3703 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3703 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3703 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3703 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8033 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8033 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2364 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2364 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.1010 1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1010 1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 2.5599 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5599 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 0.3445 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3445 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.1010 0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1010 0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8830 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8830 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7541 -0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7541 -0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 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 |
| − | 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 |
| − | 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 |
| − | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
| − | 34 40 1 0 0 0 0 | + | 34 40 1 0 0 0 0 |
| − | 35 31 1 0 0 0 0 | + | 35 31 1 0 0 0 0 |
| − | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 21 41 1 0 0 0 0 | + | 21 41 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0004 | + | ID FL5FAAGL0004 |
| − | KNApSAcK_ID C00005162 | + | KNApSAcK_ID C00005162 |
| − | NAME Kaempferol 3-vicianoside | + | NAME Kaempferol 3-vicianoside |
| − | CAS_RN 110352-79-9 | + | CAS_RN 110352-79-9 |
| − | FORMULA C26H28O15 | + | FORMULA C26H28O15 |
| − | EXACTMASS 580.1428202259999 | + | EXACTMASS 580.1428202259999 |
| − | AVERAGEMASS 580.49152 | + | AVERAGEMASS 580.49152 |
| − | SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(C(O)3)OC(COC(O4)C(O)C(C(O)C4)O)C(O)C(O)3)1)O | + | SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(C(O)3)OC(COC(O4)C(O)C(C(O)C4)O)C(O)C(O)3)1)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/
41 45 0 0 0 0 0 0 0 0999 V2000
-2.5450 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 1.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -0.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 2.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 0.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 -0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 -1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -1.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2419 -0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -2.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 -2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 0.2108 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 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
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 40 1 0 0 0 0
35 31 1 0 0 0 0
27 8 1 0 0 0 0
27 22 1 0 0 0 0
21 41 1 0 0 0 0
S SKP 8
ID FL5FAAGL0004
KNApSAcK_ID C00005162
NAME Kaempferol 3-vicianoside
CAS_RN 110352-79-9
FORMULA C26H28O15
EXACTMASS 580.1428202259999
AVERAGEMASS 580.49152
SMILES c(O)(c1)cc(c(C(=O)2)c(OC(c(c5)ccc(c5)O)=C2OC(C(O)3)OC(COC(O4)C(O)C(C(O)C4)O)C(O)C(O)3)1)O
M END
