Mol:FLIAECGS0004
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 40 0 0 0 0 0 0 0 0999 V2000 | + | 36 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4949 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4949 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9386 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9386 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3823 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3823 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1738 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1738 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1738 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1738 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7505 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7505 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3272 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3272 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3272 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3272 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7505 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7505 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9384 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9384 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3823 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3823 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7505 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7505 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9036 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9036 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9036 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9036 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4549 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4549 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0063 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0063 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0063 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0063 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4549 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4549 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5988 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5988 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.2526 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.2526 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7540 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.7540 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2344 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2344 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6225 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6225 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1318 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.1318 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9858 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9858 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5794 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5794 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4683 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4683 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6118 -1.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6118 -1.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9860 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9860 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6118 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6118 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3313 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3313 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2867 1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2867 1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6249 -0.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6249 -0.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9669 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9669 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3822 -1.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3822 -1.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3822 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3822 -2.4378 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 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 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 17 1 0 0 0 0 | + | 30 17 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 |
| − | 10 33 1 0 0 0 0 | + | 10 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 11 35 1 0 0 0 0 | + | 11 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 35 | + | M SBL 3 1 35 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 35 -3.3313 1.4283 | + | M SVB 3 35 -3.3313 1.4283 |
| − | 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 39 | + | M SBL 2 1 39 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 39 -0.822 -0.6025 | + | M SVB 2 39 -0.822 -0.6025 |
| − | 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 37 | + | M SBL 1 1 37 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 37 -1.6529 -0.0247 | + | M SVB 1 37 -1.6529 -0.0247 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAECGS0004 | + | ID FLIAECGS0004 |
| − | KNApSAcK_ID C00010134 | + | KNApSAcK_ID C00010134 |
| − | NAME Isoplatycarpanetin 7-O-glucoside;Dipteryxine 7-O-glucoside | + | NAME Isoplatycarpanetin 7-O-glucoside;Dipteryxine 7-O-glucoside |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C24H24O12 | + | FORMULA C24H24O12 |
| − | EXACTMASS 504.126776232 | + | EXACTMASS 504.126776232 |
| − | AVERAGEMASS 504.44016 | + | AVERAGEMASS 504.44016 |
| − | SMILES c(C(=C5)C(c(c(O5)3)c(c(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)c3)OC)OC)=O)(c2)cc(c1c2)OCO1 | + | SMILES c(C(=C5)C(c(c(O5)3)c(c(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)c3)OC)OC)=O)(c2)cc(c1c2)OCO1 |
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 40 0 0 0 0 0 0 0 0999 V2000
-1.4949 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9386 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2526 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7540 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2344 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6225 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9858 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -1.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -0.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -1.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -2.4378 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 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
16 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 17 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
10 33 1 0 0 0 0
33 34 1 0 0 0 0
11 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 35
M SMT 3 CH2OH
M SVB 3 35 -3.3313 1.4283
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 35 36
M SBL 2 1 39
M SMT 2 OCH3
M SVB 2 39 -0.822 -0.6025
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 37
M SMT 1 OCH3
M SVB 1 37 -1.6529 -0.0247
S SKP 8
ID FLIAECGS0004
KNApSAcK_ID C00010134
NAME Isoplatycarpanetin 7-O-glucoside;Dipteryxine 7-O-glucoside
CAS_RN -
FORMULA C24H24O12
EXACTMASS 504.126776232
AVERAGEMASS 504.44016
SMILES c(C(=C5)C(c(c(O5)3)c(c(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)c3)OC)OC)=O)(c2)cc(c1c2)OCO1
M END
