Mol:FL3FAICS0001
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 |
| − | -0.9585 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9585 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9585 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9585 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4022 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4022 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1541 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1541 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1541 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1541 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4022 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4022 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7104 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7104 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2667 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2667 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2667 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2667 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7104 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7104 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7104 -1.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7104 -1.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4022 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4022 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9466 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9466 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5328 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5328 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1190 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1190 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1190 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1190 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5328 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5328 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9466 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9466 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9850 1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9850 1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5119 -1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5119 -1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9962 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9962 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4806 -1.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4806 -1.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7794 -1.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7794 -1.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2744 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2744 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8312 -1.2170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8312 -1.2170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0621 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0621 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6386 -1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6386 -1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5146 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5146 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1712 -1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1712 -1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0131 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0131 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9715 -0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9715 -0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9850 -0.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9850 -0.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8510 -0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8510 -0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8257 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8257 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2755 2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2755 2.7491 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 |
| − | 3 12 1 0 0 0 0 | + | 3 12 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 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 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 |
| − | 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 |
| − | 2 23 1 0 0 0 0 | + | 2 23 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 25 30 1 0 0 0 0 | + | 25 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 |
| − | 17 34 1 0 0 0 0 | + | 17 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 30 31 | + | M SAL 3 2 30 31 |
| − | M SBL 3 1 33 | + | M SBL 3 1 33 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 33 -3.0131 -0.4538 | + | M SVB 3 33 -3.0131 -0.4538 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 2.8257 1.856 | + | M SVB 2 37 2.8257 1.856 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 3.3476 0.0528 | + | M SVB 1 35 3.3476 0.0528 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAICS0001 | + | ID FL3FAICS0001 |
| − | KNApSAcK_ID C00006151 | + | KNApSAcK_ID C00006151 |
| − | NAME Isopyrenin;6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one | + | NAME Isopyrenin;6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one |
| − | CAS_RN 61252-85-5 | + | CAS_RN 61252-85-5 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES [C@@H](C(CO)1)([C@@H]([C@@H]([C@H](c(c(O)2)c(O)cc(O3)c(C(=O)C=C3c(c4)cc(c(c(OC)4)O)OC)2)O1)O)O)O | + | SMILES [C@@H](C(CO)1)([C@@H]([C@@H]([C@H](c(c(O)2)c(O)cc(O3)c(C(=O)C=C3c(c4)cc(c(c(OC)4)O)OC)2)O1)O)O)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
-0.9585 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -1.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9962 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4806 -1.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7794 -1.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2744 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -1.2170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0621 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 -1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 -0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -0.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 2.7491 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
3 12 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
9 13 1 0 0 0 0
16 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
20 26 1 0 0 0 0
21 27 1 0 0 0 0
2 23 1 0 0 0 0
1 28 1 0 0 0 0
22 29 1 0 0 0 0
25 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
17 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 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 -3.0131 -0.4538
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 2.8257 1.856
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 3.3476 0.0528
S SKP 8
ID FL3FAICS0001
KNApSAcK_ID C00006151
NAME Isopyrenin;6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one
CAS_RN 61252-85-5
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES [C@@H](C(CO)1)([C@@H]([C@@H]([C@H](c(c(O)2)c(O)cc(O3)c(C(=O)C=C3c(c4)cc(c(c(OC)4)O)OC)2)O1)O)O)O
M END
