Mol:FL4DFAGS0003
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 |
| − | -0.8832 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8832 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3623 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3623 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1586 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1586 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1586 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1586 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3623 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3623 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8832 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8832 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6795 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6795 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2004 -0.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.2004 -0.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.2004 0.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.2004 0.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.6795 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6795 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6795 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6795 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7801 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7801 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3088 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3088 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8375 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8375 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8375 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8375 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3088 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3088 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7801 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7801 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4163 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4163 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6686 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6686 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4589 0.2867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4589 0.2867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1148 -0.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1148 -0.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6192 0.0251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6192 0.0251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1411 0.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1411 0.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4886 0.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4886 0.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9947 0.1961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9947 0.1961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1740 0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1740 0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4396 -0.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4396 -0.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3353 -0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3353 -0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3623 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3623 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1021 1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1021 1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3176 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3176 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3662 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3662 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0807 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0807 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1944 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1944 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1498 1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1498 1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 8 19 1 1 0 0 0 | + | 8 19 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 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 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 2 29 1 0 0 0 0 | + | 2 29 1 0 0 0 0 |
| − | 5 30 1 0 0 0 0 | + | 5 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 15 32 1 0 0 0 0 | + | 15 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 25 34 1 0 0 0 0 | + | 25 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 3 2 34 35 |
| − | M SBL 3 1 37 | + | M SBL 3 1 37 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 37 -3.1944 1.074 | + | M SVB 3 37 -3.1944 1.074 |
| − | 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 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 35 3.3662 1.3591 | + | M SVB 2 35 3.3662 1.3591 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 -0.1021 1.0074 | + | M SVB 1 33 -0.1021 1.0074 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DFAGS0003 | + | ID FL4DFAGS0003 |
| − | KNApSAcK_ID C00008691 | + | KNApSAcK_ID C00008691 |
| − | NAME Dihydroprudomenin | + | NAME Dihydroprudomenin |
| − | CAS_RN 24512-61-6 | + | CAS_RN 24512-61-6 |
| − | FORMULA C23H26O12 | + | FORMULA C23H26O12 |
| − | EXACTMASS 494.142426296 | + | EXACTMASS 494.142426296 |
| − | AVERAGEMASS 494.44534 | + | AVERAGEMASS 494.44534 |
| − | SMILES O(C)c(c4)ccc(c4)[C@H]([C@H]3O)Oc(c(C3=O)2)c(OC)c(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O | + | SMILES O(C)c(c4)ccc(c4)[C@H]([C@H]3O)Oc(c(C3=O)2)c(OC)c(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)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
-0.8832 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -0.4575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2004 0.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6795 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 0.2867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1148 -0.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6192 0.0251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1411 0.0303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4886 0.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 0.1961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1740 0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 -0.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 -0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1021 1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3176 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 6 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
6 18 1 0 0 0 0
8 19 1 1 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 18 1 0 0 0 0
2 29 1 0 0 0 0
5 30 1 0 0 0 0
30 31 1 0 0 0 0
15 32 1 0 0 0 0
32 33 1 0 0 0 0
25 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 -3.1944 1.074
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 3.3662 1.3591
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -0.1021 1.0074
S SKP 8
ID FL4DFAGS0003
KNApSAcK_ID C00008691
NAME Dihydroprudomenin
CAS_RN 24512-61-6
FORMULA C23H26O12
EXACTMASS 494.142426296
AVERAGEMASS 494.44534
SMILES O(C)c(c4)ccc(c4)[C@H]([C@H]3O)Oc(c(C3=O)2)c(OC)c(cc2O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
