Mol:FL3FAACS0086
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 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
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| − | 4.2836 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2836 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
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| − | 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 |
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| − | 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 7 24 1 0 0 0 0 | + | 7 24 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 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 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 33 23 1 0 0 0 0 | + | 33 23 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAACS0086 | + | ID FL3FAACS0086 |
| − | KNApSAcK_ID C00014087 | + | KNApSAcK_ID C00014087 |
| − | NAME Vitexin 2''-O-(2'''-methylbutyryl) | + | NAME Vitexin 2''-O-(2'''-methylbutyryl) |
| − | CAS_RN 681152-43-2 | + | CAS_RN 681152-43-2 |
| − | FORMULA C26H28O11 | + | FORMULA C26H28O11 |
| − | EXACTMASS 516.163161738 | + | EXACTMASS 516.163161738 |
| − | AVERAGEMASS 516.49392 | + | AVERAGEMASS 516.49392 |
| − | SMILES c(c4)(ccc(O)c4)C(=C3)Oc(c1C3=O)c(C(O2)C(C(C(C2CO)O)O)OC(C(C)CC)=O)c(O)cc1O | + | SMILES c(c4)(ccc(O)c4)C(=C3)Oc(c1C3=O)c(C(O2)C(C(C(C2CO)O)O)OC(C(C)CC)=O)c(O)cc1O |
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 40 0 0 0 0 0 0 0 0999 V2000
1.3698 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4880 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4880 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -2.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2836 -0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
3 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 4 1 0 0 0 0
5 11 2 0 0 0 0
1 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
15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
26 27 1 0 0 0 0
27 30 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
7 24 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
33 23 1 0 0 0 0
S SKP 8
ID FL3FAACS0086
KNApSAcK_ID C00014087
NAME Vitexin 2''-O-(2'''-methylbutyryl)
CAS_RN 681152-43-2
FORMULA C26H28O11
EXACTMASS 516.163161738
AVERAGEMASS 516.49392
SMILES c(c4)(ccc(O)c4)C(=C3)Oc(c1C3=O)c(C(O2)C(C(C(C2CO)O)O)OC(C(C)CC)=O)c(O)cc1O
M END
