Mol:FL5FECGS0017
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.3636 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3636 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3636 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3636 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8073 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8073 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2510 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2510 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2510 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2510 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8073 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8073 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6947 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6947 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1384 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1384 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1384 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1384 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6947 0.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6947 0.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6947 -1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6947 -1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5823 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5823 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0153 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0153 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5516 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5516 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5516 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5516 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0153 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0153 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5823 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5823 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8073 -1.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8073 -1.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0153 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0153 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0336 1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0336 1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9197 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9197 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9820 1.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9820 1.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6812 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6812 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2596 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2596 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8416 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8416 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.1425 1.6327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.1425 1.6327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5640 1.4674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5640 1.4674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4233 1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4233 1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6055 1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6055 1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5766 1.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5766 1.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0121 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0121 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0121 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0121 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2724 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2724 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5936 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5936 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7209 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7209 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2210 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2210 1.2104 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 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 2 21 1 0 0 0 0 | + | 2 21 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 8 33 1 0 0 0 0 | + | 8 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 1 35 1 0 0 0 0 | + | 1 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 31 32 | + | M SAL 3 2 31 32 |
| − | M SBL 3 1 34 | + | M SBL 3 1 34 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 34 3.2053 1.0986 | + | M SVB 3 34 3.2053 1.0986 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 35 36 | + | M SAL 2 2 35 36 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 38 -3.7209 0.3444 | + | M SVB 2 38 -3.7209 0.3444 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 -0.9396 -1.1229 | + | M SVB 1 36 -0.9396 -1.1229 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECGS0017 | + | ID FL5FECGS0017 |
| − | KNApSAcK_ID C00005659 | + | KNApSAcK_ID C00005659 |
| − | NAME Tomentin 4'-glucoside | + | NAME Tomentin 4'-glucoside |
| − | CAS_RN 71827-17-3 | + | CAS_RN 71827-17-3 |
| − | FORMULA C23H24O13 | + | FORMULA C23H24O13 |
| − | EXACTMASS 508.121690854 | + | EXACTMASS 508.121690854 |
| − | AVERAGEMASS 508.42886 | + | AVERAGEMASS 508.42886 |
| − | SMILES Oc(c4OC)c(O)c(c1c4)C(C(OC)=C(c(c2)ccc(O[C@@H](C(O)3)O[C@H](CO)[C@@H](C3O)O)c2O)O1)=O | + | SMILES Oc(c4OC)c(O)c(c1c4)C(C(OC)=C(c(c2)ccc(O[C@@H](C(O)3)O[C@H](CO)[C@@H](C3O)O)c2O)O1)=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/
36 39 0 0 0 0 0 0 0 0999 V2000
-3.3636 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 0.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -1.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 0.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -1.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 1.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 1.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6812 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2596 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 1.1117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1425 1.6327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5640 1.4674 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4233 1.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6055 1.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5766 1.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 -0.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 0.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2210 1.2104 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
16 19 1 0 0 0 0
20 15 1 0 0 0 0
2 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
20 23 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 0 0 0 0
1 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 31 32
M SBL 3 1 34
M SMT 3 CH2OH
M SVB 3 34 3.2053 1.0986
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 38
M SMT 2 OCH3
M SVB 2 38 -3.7209 0.3444
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 -0.9396 -1.1229
S SKP 8
ID FL5FECGS0017
KNApSAcK_ID C00005659
NAME Tomentin 4'-glucoside
CAS_RN 71827-17-3
FORMULA C23H24O13
EXACTMASS 508.121690854
AVERAGEMASS 508.42886
SMILES Oc(c4OC)c(O)c(c1c4)C(C(OC)=C(c(c2)ccc(O[C@@H](C(O)3)O[C@H](CO)[C@@H](C3O)O)c2O)O1)=O
M END
