Mol:FL3FACCS0061
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.7542 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7542 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0397 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0397 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3253 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3253 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3253 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3253 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0397 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0397 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 0.6108 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6108 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 3.5556 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5556 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2700 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2700 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9845 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9845 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9845 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9845 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2700 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2700 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5556 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5556 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6680 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6680 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6108 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6108 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7942 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7942 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6460 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6460 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3772 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3772 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2018 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2018 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2125 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2125 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2051 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2051 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.2018 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2018 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5666 1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5666 1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0912 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0912 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.7224 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7224 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9582 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9582 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3702 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3702 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1941 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1941 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6066 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6066 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -3.6066 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6066 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -4.8435 2.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8435 2.5497 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 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 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 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
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| − | 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
| − | 1 12 1 0 0 0 0 | + | 1 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 |
| − | 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 |
| − | 14 21 1 0 0 0 0 | + | 14 21 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 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 31 24 1 0 0 0 0 | + | 31 24 1 0 0 0 0 |
| − | 32 28 1 0 0 0 0 | + | 32 28 1 0 0 0 0 |
| − | 7 25 1 0 0 0 0 | + | 7 25 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 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 40 41 1 0 0 0 0 | + | 40 41 1 0 0 0 0 |
| − | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
| − | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
| − | 40 43 1 0 0 0 0 | + | 40 43 1 0 0 0 0 |
| − | 39 44 1 0 0 0 0 | + | 39 44 1 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACCS0061 | + | ID FL3FACCS0061 |
| − | KNApSAcK_ID C00014103 | + | KNApSAcK_ID C00014103 |
| − | NAME Orientin 2''-O-caffeate | + | NAME Orientin 2''-O-caffeate |
| − | CAS_RN 220726-08-9 | + | CAS_RN 220726-08-9 |
| − | FORMULA C30H26O14 | + | FORMULA C30H26O14 |
| − | EXACTMASS 610.13225554 | + | EXACTMASS 610.13225554 |
| − | AVERAGEMASS 610.51904 | + | AVERAGEMASS 610.51904 |
| − | SMILES O(C1c(c5O)c(c4c(c5)O)OC(=CC4=O)c(c3)cc(c(O)c3)O)C(CO)C(O)C(C1OC(=O)C=Cc(c2)ccc(O)c2O)O | + | SMILES O(C1c(c5O)c(c4c(c5)O)OC(=CC4=O)c(c3)cc(c(O)c3)O)C(CO)C(O)C(C1OC(=O)C=Cc(c2)ccc(O)c2O)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/
44 48 0 0 0 0 0 0 0 0999 V2000
2.7542 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9845 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9845 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6460 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8929 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 1.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6066 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6680 1.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 2.5497 0.0000 O 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
14 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
31 24 1 0 0 0 0
32 28 1 0 0 0 0
7 25 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
40 43 1 0 0 0 0
39 44 1 0 0 0 0
31 33 1 0 0 0 0
S SKP 8
ID FL3FACCS0061
KNApSAcK_ID C00014103
NAME Orientin 2''-O-caffeate
CAS_RN 220726-08-9
FORMULA C30H26O14
EXACTMASS 610.13225554
AVERAGEMASS 610.51904
SMILES O(C1c(c5O)c(c4c(c5)O)OC(=CC4=O)c(c3)cc(c(O)c3)O)C(CO)C(O)C(C1OC(=O)C=Cc(c2)ccc(O)c2O)O
M END
