Mol:FL5FAAGI0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3682 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3682 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3682 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3682 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1881 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1881 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7444 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7444 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7444 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7444 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1881 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1881 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3007 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3007 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8570 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8570 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8570 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8570 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3007 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3007 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3007 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3007 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4131 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4131 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9801 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9801 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5471 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5471 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5471 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5471 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9801 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9801 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4131 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4131 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1881 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1881 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4131 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4131 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3407 1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3407 1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9791 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9791 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6269 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6269 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1113 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1113 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3688 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3688 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6524 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6524 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1730 -0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1730 -0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8226 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8226 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3407 -0.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3407 -0.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9151 -0.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9151 -0.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9434 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9434 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1881 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1881 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3680 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3680 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3680 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3680 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9241 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9241 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1881 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1881 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9799 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9799 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7768 0.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7768 0.1673 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 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 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 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 21 1 0 0 0 0 | + | 25 21 1 0 0 0 0 |
| − | 6 31 1 0 0 0 0 | + | 6 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 27 36 1 0 0 0 0 | + | 27 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 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 36 37 | + | M SAL 1 2 36 37 |
| − | M SBL 1 1 39 | + | M SBL 1 1 39 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 39 -7.2864 4.6563 | + | M SBV 1 39 -7.2864 4.6563 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGI0003 | + | ID FL5FAAGI0003 |
| − | KNApSAcK_ID C00005806 | + | KNApSAcK_ID C00005806 |
| − | NAME Epimedoside C | + | NAME Epimedoside C |
| − | CAS_RN 55394-98-4 | + | CAS_RN 55394-98-4 |
| − | FORMULA C26H28O11 | + | FORMULA C26H28O11 |
| − | EXACTMASS 516.163161738 | + | EXACTMASS 516.163161738 |
| − | AVERAGEMASS 516.49392 | + | AVERAGEMASS 516.49392 |
| − | SMILES Oc(c1)ccc(C(O4)=C(O)C(c(c43)c(O)cc(c3CC=C(C)C)OC(O2)C(C(C(O)C(CO)2)O)O)=O)c1 | + | SMILES Oc(c1)ccc(C(O4)=C(O)C(c(c43)c(O)cc(c3CC=C(C)C)OC(O2)C(C(C(O)C(CO)2)O)O)=O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-0.3682 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5471 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3407 1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -0.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -0.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 0.1673 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
1 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 21 1 0 0 0 0
6 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
27 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 39
M SMT 1 ^CH2OH
M SBV 1 39 -7.2864 4.6563
S SKP 8
ID FL5FAAGI0003
KNApSAcK_ID C00005806
NAME Epimedoside C
CAS_RN 55394-98-4
FORMULA C26H28O11
EXACTMASS 516.163161738
AVERAGEMASS 516.49392
SMILES Oc(c1)ccc(C(O4)=C(O)C(c(c43)c(O)cc(c3CC=C(C)C)OC(O2)C(C(C(O)C(CO)2)O)O)=O)c1
M END
