Mol:FL5FDAGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.3296 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3296 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3296 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3296 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2267 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2267 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7830 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7830 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7830 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7830 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2267 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2267 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3393 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3393 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8956 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8956 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8956 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8956 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3393 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3393 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3393 -1.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3393 -1.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4517 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4517 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0187 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0187 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5857 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5857 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5857 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5857 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0187 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0187 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4517 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4517 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8857 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8857 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2267 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2267 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2196 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2196 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5058 0.2351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5058 0.2351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9902 -0.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9902 -0.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2477 -0.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2477 -0.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5312 -0.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5312 -0.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0519 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0519 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7014 0.0288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7014 0.0288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.2196 -0.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2196 -0.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7940 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7940 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8222 -0.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8222 -0.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2941 -1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2941 -1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7262 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7262 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8999 0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8999 0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8554 1.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8554 1.1944 0.0000 O 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 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 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 8 30 1 0 0 0 0 | + | 8 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -2.8999 0.8994 | + | M SVB 2 35 -2.8999 0.8994 |
| − | 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 2.2941 -1.3422 | + | M SVB 1 33 2.2941 -1.3422 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDAGS0001 | + | ID FL5FDAGS0001 |
| − | KNApSAcK_ID C00005264 | + | KNApSAcK_ID C00005264 |
| − | NAME Isokaempferide 7-glucoside | + | NAME Isokaempferide 7-glucoside |
| − | CAS_RN 13454-27-8 | + | CAS_RN 13454-27-8 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES c(c1)(O3)c(C(C(=C(c(c4)ccc(c4)O)3)OC)=O)c(O)cc1O[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O | + | SMILES c(c1)(O3)c(C(C(=C(c(c4)ccc(c4)O)3)OC)=O)c(O)cc1O[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)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/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.3296 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 0.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3393 -1.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 1.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 0.2351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9902 -0.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2477 -0.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5312 -0.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0519 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 0.0288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2196 -0.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 -0.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 -1.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 1.1944 0.0000 O 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
8 30 1 0 0 0 0
30 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 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 35
M SMT 2 CH2OH
M SVB 2 35 -2.8999 0.8994
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 2.2941 -1.3422
S SKP 8
ID FL5FDAGS0001
KNApSAcK_ID C00005264
NAME Isokaempferide 7-glucoside
CAS_RN 13454-27-8
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES c(c1)(O3)c(C(C(=C(c(c4)ccc(c4)O)3)OC)=O)c(O)cc1O[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O
M END
