Mol:FLIAACGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2808 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2808 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7245 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7245 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1682 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1682 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3879 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3879 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3879 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3879 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9647 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5414 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5414 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5414 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5414 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9647 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7243 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7243 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1682 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1682 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9647 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9647 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1178 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1178 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1178 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1178 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2205 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2205 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2205 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6691 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3847 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3847 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0384 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0384 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5398 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5398 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0202 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0202 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4083 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4083 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9176 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9176 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7717 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7717 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3652 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3652 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2541 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2541 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1786 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1786 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7718 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7718 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7718 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7718 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1171 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1171 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0725 1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0725 1.7237 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 7 1 0 0 0 0 | + | 6 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 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 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 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 11 28 1 0 0 0 0 | + | 11 28 1 0 0 0 0 |
| − | 16 29 1 0 0 0 0 | + | 16 29 1 0 0 0 0 |
| − | 17 30 1 0 0 0 0 | + | 17 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 34 -3.1171 1.4283 | + | M SVB 1 34 -3.1171 1.4283 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAACGS0001 | + | ID FLIAACGS0001 |
| − | KNApSAcK_ID C00010119 | + | KNApSAcK_ID C00010119 |
| − | NAME Orobol 7-O-glucoside;Oroboside | + | NAME Orobol 7-O-glucoside;Oroboside |
| − | CAS_RN 20486-33-3 | + | CAS_RN 20486-33-3 |
| − | FORMULA C21H20O11 | + | FORMULA C21H20O11 |
| − | EXACTMASS 448.100561482 | + | EXACTMASS 448.100561482 |
| − | AVERAGEMASS 448.3769 | + | AVERAGEMASS 448.3769 |
| − | SMILES c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)O | + | SMILES c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.2808 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0384 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5398 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0202 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4083 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7717 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1171 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 1.7237 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
11 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 CH2OH
M SVB 1 34 -3.1171 1.4283
S SKP 8
ID FLIAACGS0001
KNApSAcK_ID C00010119
NAME Orobol 7-O-glucoside;Oroboside
CAS_RN 20486-33-3
FORMULA C21H20O11
EXACTMASS 448.100561482
AVERAGEMASS 448.3769
SMILES c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)O
M END
