Mol:FL1AUNGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 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 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 2 1 0 0 0 0 | + | 9 2 1 0 0 0 0 |
| − | 4 10 1 0 0 0 0 | + | 4 10 1 0 0 0 0 |
| − | 8 11 1 6 0 0 0 | + | 8 11 1 6 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 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 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 20 1 1 0 0 0 | + | 25 20 1 1 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
| − | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 7 19 1 1 0 0 0 | + | 7 19 1 1 0 0 0 |
| − | 21 30 1 0 0 0 0 | + | 21 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 29 -0.6049 -2.0058 | + | M SVB 2 29 -0.6049 -2.0058 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 0.6069 -1.5197 | + | M SVB 1 33 0.6069 -1.5197 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1AUNGS0001 | + | ID FL1AUNGS0001 |
| − | KNApSAcK_ID C00008062 | + | KNApSAcK_ID C00008062 |
| − | NAME Neoraufuracin | + | NAME Neoraufuracin |
| − | CAS_RN 82358-46-1 | + | CAS_RN 82358-46-1 |
| − | FORMULA C22H26O9 | + | FORMULA C22H26O9 |
| − | EXACTMASS 434.15768243 | + | EXACTMASS 434.15768243 |
| − | AVERAGEMASS 434.43644 | + | AVERAGEMASS 434.43644 |
| − | SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)O | + | SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-0.5991 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 -0.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3235 0.2882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0289 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 1.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 2.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -1.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 -1.3135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0367 -1.4606 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5546 -1.3135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.8223 -1.7771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3075 -1.6300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5354 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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 2 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 1 6 0 0 0
11 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
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 20 1 1 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
19 22 1 0 0 0 0
28 29 1 0 0 0 0
7 19 1 1 0 0 0
21 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 29
M SMT 2 CH2OH
M SVB 2 29 -0.6049 -2.0058
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.6069 -1.5197
S SKP 8
ID FL1AUNGS0001
KNApSAcK_ID C00008062
NAME Neoraufuracin
CAS_RN 82358-46-1
FORMULA C22H26O9
EXACTMASS 434.15768243
AVERAGEMASS 434.43644
SMILES c(c4)c(ccc4O)C[C@@H](O3)[C@H](c(c32)ccc(O)c2)OC([C@@H](OC)1)C([C@@H]([C@@H](O1)CO)O)O
M END
