Mol:FLIAECGS0001
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 39 0 0 0 0 0 0 0 0999 V2000 | + | 35 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0716 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0716 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5153 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5153 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9592 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9592 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9592 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9592 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3825 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3825 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3825 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3825 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0716 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0716 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5153 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5153 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3825 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3825 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2294 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2294 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2294 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2294 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8733 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8733 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8733 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8733 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5153 -0.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5153 -0.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0307 -0.4446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 2.0307 -0.4446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9364 -0.7267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9364 -0.7267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.5507 -0.8335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.5507 -0.8335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.0774 -0.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 3.0774 -0.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.6098 -0.5931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.6098 -0.5931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.8460 0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8460 0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6548 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6548 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0596 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0596 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6822 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6822 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0596 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0596 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6822 0.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6822 0.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6507 -1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6507 -1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4246 0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4246 0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2906 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2906 1.0339 0.0000 C 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 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 2 0 0 0 0 | + | 6 7 2 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 3 1 0 0 0 0 | + | 8 3 1 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
| − | 6 12 1 0 0 0 0 | + | 6 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 |
| − | 18 15 1 0 0 0 0 | + | 18 15 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 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 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 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 9 1 0 0 0 0 | + | 31 9 1 0 0 0 0 |
| − | 22 32 1 0 0 0 0 | + | 22 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 16 34 1 0 0 0 0 | + | 16 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 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 36 | + | M SBL 2 1 36 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 36 2.9362 -1.1348 | + | M SVB 2 36 2.9362 -1.1348 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 38 1.4246 0.5339 | + | M SVB 1 38 1.4246 0.5339 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAECGS0001 | + | ID FLIAECGS0001 |
| − | KNApSAcK_ID C00010128 | + | KNApSAcK_ID C00010128 |
| − | NAME Iriflogenin 4'-O-glucoside;Irifloside | + | NAME Iriflogenin 4'-O-glucoside;Irifloside |
| − | CAS_RN 52591-09-0 | + | CAS_RN 52591-09-0 |
| − | FORMULA C23H22O12 | + | FORMULA C23H22O12 |
| − | EXACTMASS 490.111126168 | + | EXACTMASS 490.111126168 |
| − | AVERAGEMASS 490.41358 | + | AVERAGEMASS 490.41358 |
| − | SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)cc(OC)c(c5)O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c2)O | + | SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)cc(OC)c(c5)O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c2)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 39 0 0 0 0 0 0 0 0999 V2000
-3.0716 1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 -0.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -0.4446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4019 -0.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -0.7267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5507 -0.8335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0774 -0.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.6098 -0.5931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8460 0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6822 0.3738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6507 -1.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4246 0.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 1.0339 0.0000 C 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
6 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
18 15 1 0 0 0 0
10 19 1 0 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
18 20 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
23 28 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 9 1 0 0 0 0
22 32 1 0 0 0 0
32 33 1 0 0 0 0
16 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 2.9362 -1.1348
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 38
M SMT 1 OCH3
M SVB 1 38 1.4246 0.5339
S SKP 8
ID FLIAECGS0001
KNApSAcK_ID C00010128
NAME Iriflogenin 4'-O-glucoside;Irifloside
CAS_RN 52591-09-0
FORMULA C23H22O12
EXACTMASS 490.111126168
AVERAGEMASS 490.41358
SMILES O(c12)COc1c(c(C3=O)c(OC=C3c(c5)cc(OC)c(c5)O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c2)O
M END
