Mol:FL3FACCS0063
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | 1.1303 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1303 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4159 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4159 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2986 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2986 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2986 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2986 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4159 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4159 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1303 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1303 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0131 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0131 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7276 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7276 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7276 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7276 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0131 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0131 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4159 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4159 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9317 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9317 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6462 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6462 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3606 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3606 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3606 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3606 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6462 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6462 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9317 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9317 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0441 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0441 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0131 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0131 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4180 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4180 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0222 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0222 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2467 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2467 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8256 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8256 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4114 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4114 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4187 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4187 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8397 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8397 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2539 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2539 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7310 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7310 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8411 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8411 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8256 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8256 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5326 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5326 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6340 0.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6340 0.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0975 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0975 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3840 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3840 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1140 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1140 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6395 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6395 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5800 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5800 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0441 1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0441 1.7995 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 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 |
| − | 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 |
| − | 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 28 1 0 0 0 0 | + | 31 28 1 0 0 0 0 |
| − | 7 25 1 0 0 0 0 | + | 7 25 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 34 24 1 0 0 0 0 | + | 34 24 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACCS0063 | + | ID FL3FACCS0063 |
| − | KNApSAcK_ID C00014105 | + | KNApSAcK_ID C00014105 |
| − | NAME Orientin 2''-O-(2'''-methylbutyrate) | + | NAME Orientin 2''-O-(2'''-methylbutyrate) |
| − | CAS_RN 681152-44-3 | + | CAS_RN 681152-44-3 |
| − | FORMULA C26H28O12 | + | FORMULA C26H28O12 |
| − | EXACTMASS 532.15807636 | + | EXACTMASS 532.15807636 |
| − | AVERAGEMASS 532.49332 | + | AVERAGEMASS 532.49332 |
| − | SMILES c(c3C(O4)C(C(C(C4CO)O)O)OC(C(C)CC)=O)(O)cc(c(c23)C(C=C(O2)c(c1)ccc(O)c1O)=O)O | + | SMILES c(c3C(O4)C(C(C(C4CO)O)O)OC(C(C)CC)=O)(O)cc(c(c23)C(C=C(O2)c(c1)ccc(O)c1O)=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/
38 41 0 0 0 0 0 0 0 0999 V2000
1.1303 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2986 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2986 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -1.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -2.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 0.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 1.7995 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
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 28 1 0 0 0 0
7 25 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
34 24 1 0 0 0 0
S SKP 8
ID FL3FACCS0063
KNApSAcK_ID C00014105
NAME Orientin 2''-O-(2'''-methylbutyrate)
CAS_RN 681152-44-3
FORMULA C26H28O12
EXACTMASS 532.15807636
AVERAGEMASS 532.49332
SMILES c(c3C(O4)C(C(C(C4CO)O)O)OC(C(C)CC)=O)(O)cc(c(c23)C(C=C(O2)c(c1)ccc(O)c1O)=O)O
M END
