Mol:FL5FAAGI0015
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 |
| − | -0.5793 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5793 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5793 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5793 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0230 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0230 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5333 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5333 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5333 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5333 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0230 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0230 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0896 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0896 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6459 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6459 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6459 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6459 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0896 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0896 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0896 -1.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0896 -1.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2020 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2020 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7690 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7690 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3360 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3360 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3360 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3360 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7690 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7690 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2020 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2020 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0230 -2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0230 -2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2020 -1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2020 -1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1297 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1297 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0230 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0230 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5513 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5513 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5513 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5513 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0788 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0788 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0237 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0237 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5513 2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5513 2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1354 -0.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1354 -0.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5044 -0.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5044 -0.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0527 -0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0527 -0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4023 -0.5154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4023 -0.5154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7241 -0.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7241 -0.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2307 -0.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2307 -0.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7998 -0.3528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7998 -0.3528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1297 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1297 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7568 -0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7568 -0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0296 -1.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0296 -1.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7971 0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7971 0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6605 0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6605 0.6503 0.0000 O 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 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 1 27 1 0 0 0 0 | + | 1 27 1 0 0 0 0 |
| − | 28 29 1 1 0 0 0 | + | 28 29 1 1 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 31 30 1 1 0 0 0 | + | 31 30 1 1 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 29 35 1 0 0 0 0 | + | 29 35 1 0 0 0 0 |
| − | 30 36 1 0 0 0 0 | + | 30 36 1 0 0 0 0 |
| − | 31 27 1 0 0 0 0 | + | 31 27 1 0 0 0 0 |
| − | 33 37 1 0 0 0 0 | + | 33 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 37 38 | + | M SAL 1 2 37 38 |
| − | M SBL 1 1 40 | + | M SBL 1 1 40 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 40 -2.5867 0.0979 | + | M SVB 1 40 -2.5867 0.0979 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGI0015 | + | ID FL5FAAGI0015 |
| − | KNApSAcK_ID C00005834 | + | KNApSAcK_ID C00005834 |
| − | NAME Amurensin | + | NAME Amurensin |
| − | CAS_RN 641-94-1 | + | CAS_RN 641-94-1 |
| − | FORMULA C26H30O12 | + | FORMULA C26H30O12 |
| − | EXACTMASS 534.173726424 | + | EXACTMASS 534.173726424 |
| − | AVERAGEMASS 534.5092 | + | AVERAGEMASS 534.5092 |
| − | SMILES C(Cc(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)3)c(c(c(O)c3)1)OC(c(c2)ccc(O)c2)=C(O)C1=O)C(C)(C)O | + | SMILES C(Cc(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)3)c(c(c(O)c3)1)OC(c(c2)ccc(O)c2)=C(O)C1=O)C(C)(C)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
-0.5793 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -1.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -0.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 -1.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -1.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 2.0301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -0.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -0.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0527 -0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4023 -0.5154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7241 -0.5877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2307 -0.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -0.3528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1297 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -0.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 -1.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 0.6503 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
8 19 1 0 0 0 0
20 15 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
1 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 1 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 27 1 0 0 0 0
33 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 37 38
M SBL 1 1 40
M SMT 1 CH2OH
M SVB 1 40 -2.5867 0.0979
S SKP 8
ID FL5FAAGI0015
KNApSAcK_ID C00005834
NAME Amurensin
CAS_RN 641-94-1
FORMULA C26H30O12
EXACTMASS 534.173726424
AVERAGEMASS 534.5092
SMILES C(Cc(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)3)c(c(c(O)c3)1)OC(c(c2)ccc(O)c2)=C(O)C1=O)C(C)(C)O
M END
