Mol:FLIA1AGS0011
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 |
| − | -1.1993 0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1993 0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6430 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6430 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0867 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0867 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4694 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4694 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4694 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4694 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0462 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0462 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6229 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6229 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6229 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6229 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0462 0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0462 0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6428 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6428 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0867 -0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0867 -0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0462 -1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0462 -1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1992 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1992 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1992 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1992 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7506 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7506 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3019 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3019 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3019 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3019 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7506 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7506 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3032 0.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3032 0.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9569 -0.0913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9569 -0.0913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4584 0.1026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4584 0.1026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.9387 0.0969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9387 0.0969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3269 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3269 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8362 0.2746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8362 0.2746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.2105 0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2105 0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4967 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4967 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1727 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1727 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8362 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8362 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3956 1.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3956 1.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3956 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3956 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8415 2.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8415 2.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9503 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9503 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1679 -1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1679 -1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0339 -2.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0339 -2.3870 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 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 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 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 3.496 -1.5931 | + | M SVB 1 36 3.496 -1.5931 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1AGS0011 | + | ID FLIA1AGS0011 |
| − | KNApSAcK_ID C00010156 | + | KNApSAcK_ID C00010156 |
| − | NAME Formononetin 7-O-(6''-acetylglcoside) | + | NAME Formononetin 7-O-(6''-acetylglcoside) |
| − | CAS_RN 120727-10-8 | + | CAS_RN 120727-10-8 |
| − | FORMULA C24H24O10 | + | FORMULA C24H24O10 |
| − | EXACTMASS 472.136946988 | + | EXACTMASS 472.136946988 |
| − | AVERAGEMASS 472.44136000000003 | + | AVERAGEMASS 472.44136000000003 |
| − | SMILES C(O1)([C@H](O)[C@@H]([C@H](O)[C@@H]1Oc(c4)ccc(c42)C(=O)C(c(c3)ccc(OC)c3)=CO2)O)COC(C)=O | + | SMILES C(O1)([C@H](O)[C@@H]([C@H](O)[C@@H]1Oc(c4)ccc(c42)C(=O)C(c(c3)ccc(OC)c3)=CO2)O)COC(C)=O |
M END | M END | ||
| − | |||
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
-1.1993 0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6430 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 -0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 0.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9569 -0.0913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4584 0.1026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9387 0.0969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3269 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 0.2746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2105 0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 1.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3956 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 2.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 -2.3870 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
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
16 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 3.496 -1.5931
S SKP 8
ID FLIA1AGS0011
KNApSAcK_ID C00010156
NAME Formononetin 7-O-(6''-acetylglcoside)
CAS_RN 120727-10-8
FORMULA C24H24O10
EXACTMASS 472.136946988
AVERAGEMASS 472.44136000000003
SMILES C(O1)([C@H](O)[C@@H]([C@H](O)[C@@H]1Oc(c4)ccc(c42)C(=O)C(c(c3)ccc(OC)c3)=CO2)O)COC(C)=O
M END
