Mol:FL5FABGI0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.0670 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0670 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0670 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0670 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5107 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5107 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0456 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0456 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0456 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0456 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5107 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5107 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6019 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6019 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1582 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1582 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1582 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1582 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6019 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6019 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6019 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6019 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7143 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7143 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2813 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2813 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8482 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8482 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8482 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8482 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2813 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2813 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7143 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7143 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5107 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5107 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7143 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7143 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6779 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6779 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5107 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5107 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0668 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0668 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0668 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0668 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6229 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6229 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5107 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5107 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8245 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8245 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4533 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4533 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9188 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9188 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4031 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4031 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7778 -0.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7778 -0.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2454 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2454 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3383 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3383 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0319 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0319 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6126 -1.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6126 -1.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3195 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3195 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1164 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1164 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6239 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6239 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3383 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3383 0.6222 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 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 27 28 1 1 0 0 0 | + | 27 28 1 1 0 0 0 |
| − | 29 28 1 1 0 0 0 | + | 29 28 1 1 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 26 1 0 0 0 0 | + | 31 26 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 29 20 1 0 0 0 0 | + | 29 20 1 0 0 0 0 |
| − | 31 35 1 0 0 0 0 | + | 31 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 15 37 1 0 0 0 0 | + | 15 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 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 35 36 | + | M SAL 1 2 35 36 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 ^CH2OH | + | M SMT 1 ^CH2OH |
| − | M SBV 1 38 -5.2207 4.3263 | + | M SBV 1 38 -5.2207 4.3263 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 37 38 | + | M SAL 2 2 37 38 |
| − | M SBL 2 1 40 | + | M SBL 2 1 40 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 40 -4.3710 4.3077 | + | M SBV 2 40 -4.3710 4.3077 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FABGI0002 | + | ID FL5FABGI0002 |
| − | KNApSAcK_ID C00005819 | + | KNApSAcK_ID C00005819 |
| − | NAME Icariside I | + | NAME Icariside I |
| − | CAS_RN 56725-99-6 | + | CAS_RN 56725-99-6 |
| − | FORMULA C27H30O11 | + | FORMULA C27H30O11 |
| − | EXACTMASS 530.1788118019999 | + | EXACTMASS 530.1788118019999 |
| − | AVERAGEMASS 530.5205000000001 | + | AVERAGEMASS 530.5205000000001 |
| − | SMILES c(c4)c(ccc4OC)C(=C(O)3)Oc(c(C3=O)2)c(c(cc(O)2)OC(O1)C(C(C(O)C(CO)1)O)O)CC=C(C)C | + | SMILES c(c4)c(ccc4OC)C(=C(O)3)Oc(c(C3=O)2)c(c(cc(O)2)OC(O1)C(C(C(O)C(CO)1)O)O)CC=C(C)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-1.0670 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1582 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7143 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7143 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7143 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 -0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 -0.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 -0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 -1.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3195 -0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3383 0.6222 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
8 19 1 0 0 0 0
1 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
26 27 1 1 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 26 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
29 20 1 0 0 0 0
31 35 1 0 0 0 0
35 36 1 0 0 0 0
15 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 ^CH2OH
M SBV 1 38 -5.2207 4.3263
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 37 38
M SBL 2 1 40
M SMT 2 OCH3
M SBV 2 40 -4.3710 4.3077
S SKP 8
ID FL5FABGI0002
KNApSAcK_ID C00005819
NAME Icariside I
CAS_RN 56725-99-6
FORMULA C27H30O11
EXACTMASS 530.1788118019999
AVERAGEMASS 530.5205000000001
SMILES c(c4)c(ccc4OC)C(=C(O)3)Oc(c(C3=O)2)c(c(cc(O)2)OC(O1)C(C(C(O)C(CO)1)O)O)CC=C(C)C
M END
