Mol:FL5FDGGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.7623 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7623 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7623 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7623 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2060 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2060 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6497 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6497 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6497 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6497 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2060 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2060 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0934 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0934 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5371 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5371 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5371 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5371 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0934 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0934 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0934 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0934 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9810 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9810 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4140 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4140 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1530 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1530 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1530 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1530 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4140 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4140 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9810 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9810 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2060 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2060 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9466 1.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9466 1.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3732 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3732 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7198 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7198 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4140 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4140 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2795 0.1061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2795 0.1061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9841 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9841 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5522 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5522 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1236 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1236 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.4191 0.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.4191 0.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8510 -0.0562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.8510 -0.0562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.0854 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0854 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8917 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8917 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3610 0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3610 0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9788 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9788 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9574 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9574 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6711 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6711 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1950 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1950 -1.8182 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 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 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 16 22 1 0 0 0 0 | + | 16 22 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 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 8 34 1 0 0 0 0 | + | 8 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 3.6588 -0.3726 | + | M SVB 2 35 3.6588 -0.3726 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 37 -1.3382 -1.0246 | + | M SVB 1 37 -1.3382 -1.0246 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDGGS0003 | + | ID FL5FDGGS0003 |
| − | KNApSAcK_ID C00005752 | + | KNApSAcK_ID C00005752 |
| − | NAME Annulatin 3'-glucoside | + | NAME Annulatin 3'-glucoside |
| − | CAS_RN 31105-82-5 | + | CAS_RN 31105-82-5 |
| − | FORMULA C22H22O13 | + | FORMULA C22H22O13 |
| − | EXACTMASS 494.10604078999995 | + | EXACTMASS 494.10604078999995 |
| − | AVERAGEMASS 494.40228 | + | AVERAGEMASS 494.40228 |
| − | SMILES O(C)C(C1=O)=C(c(c3)cc(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c(O)c(O)3)Oc(c2)c1c(cc2O)O | + | SMILES O(C)C(C1=O)=C(c(c3)cc(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c(O)c(O)3)Oc(c2)c1c(cc2O)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/
35 38 0 0 0 0 0 0 0 0999 V2000
-3.7623 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 1.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2795 0.1061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9841 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5522 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4191 0.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8510 -0.0562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.0854 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -1.8182 0.0000 C 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
19 15 1 0 0 0 0
1 20 1 0 0 0 0
14 21 1 0 0 0 0
16 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
21 24 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
8 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 3.6588 -0.3726
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 OCH3
M SVB 1 37 -1.3382 -1.0246
S SKP 8
ID FL5FDGGS0003
KNApSAcK_ID C00005752
NAME Annulatin 3'-glucoside
CAS_RN 31105-82-5
FORMULA C22H22O13
EXACTMASS 494.10604078999995
AVERAGEMASS 494.40228
SMILES O(C)C(C1=O)=C(c(c3)cc(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c(O)c(O)3)Oc(c2)c1c(cc2O)O
M END
