Mol:FLIA1LGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4114 0.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4114 0.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8551 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8551 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2987 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2987 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2573 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2573 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2573 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2573 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8341 -0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8341 -0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4108 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4108 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4108 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4108 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8341 0.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8341 0.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8548 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8548 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2987 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2987 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8341 -1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8341 -1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9872 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9872 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9872 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9872 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5385 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5385 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0899 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0899 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0899 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0899 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5385 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5385 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5153 0.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5153 0.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1690 0.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1690 0.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6704 0.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6704 0.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1508 0.5041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1508 0.5041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5389 0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5389 0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0482 0.6818 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0482 0.6818 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.3557 0.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3557 0.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7088 0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7088 0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3847 0.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3847 0.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5385 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5385 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6412 -0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6412 -0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3557 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3557 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6219 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6219 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0343 2.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0343 2.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9560 -1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9560 -1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8220 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8220 -1.9795 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 |
| − | 18 28 1 0 0 0 0 | + | 18 28 1 0 0 0 0 |
| − | 17 29 1 0 0 0 0 | + | 17 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 |
| − | 16 33 1 0 0 0 0 | + | 16 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 34 | + | M SBL 3 1 34 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 34 -3.2538 1.5984 | + | M SVB 3 34 -3.2538 1.5984 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 36 3.284 -1.1859 | + | M SVB 2 36 3.284 -1.1859 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 3.6412 -0.0247 | + | M SVB 1 32 3.6412 -0.0247 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1LGS0003 | + | ID FLIA1LGS0003 |
| − | KNApSAcK_ID C00010161 | + | KNApSAcK_ID C00010161 |
| − | NAME 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside | + | NAME 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside |
| − | CAS_RN 113235-89-5 | + | CAS_RN 113235-89-5 |
| − | FORMULA C23H24O11 | + | FORMULA C23H24O11 |
| − | EXACTMASS 476.13186161 | + | EXACTMASS 476.13186161 |
| − | AVERAGEMASS 476.43006 | + | AVERAGEMASS 476.43006 |
| − | SMILES O(c(c(OC)1)c(c(C(C(=O)2)=COc(c3)c2ccc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)3)cc1)O)C | + | SMILES O(c(c(OC)1)c(c(C(C(=O)2)=COc(c3)c2ccc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)3)cc1)O)C |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-1.4114 0.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2987 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 -0.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 0.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2987 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 -1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 0.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1690 0.3160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6704 0.5099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1508 0.5041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5389 0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 0.6818 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.3557 0.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 0.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6412 -0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 2.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8220 -1.9795 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
18 28 1 0 0 0 0
17 29 1 0 0 0 0
29 30 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
16 33 1 0 0 0 0
33 34 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 34
M SMT 3 CH2OH
M SVB 3 34 -3.2538 1.5984
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 3.284 -1.1859
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 3.6412 -0.0247
S SKP 8
ID FLIA1LGS0003
KNApSAcK_ID C00010161
NAME 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside
CAS_RN 113235-89-5
FORMULA C23H24O11
EXACTMASS 476.13186161
AVERAGEMASS 476.43006
SMILES O(c(c(OC)1)c(c(C(C(=O)2)=COc(c3)c2ccc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)3)cc1)O)C
M END
