Mol:FLIA1ACS0002
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 |
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| − | -0.9464 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9464 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2645 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2645 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -1.7186 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7186 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 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 |
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| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
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| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 18 22 1 0 0 0 0 | + | 18 22 1 0 0 0 0 |
| − | 6 16 1 0 0 0 0 | + | 6 16 1 0 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 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 32 27 1 0 0 0 0 | + | 32 27 1 0 0 0 0 |
| − | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
| − | 32 8 1 0 0 0 0 | + | 32 8 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1ACS0002 | + | ID FLIA1ACS0002 |
| − | KNApSAcK_ID C00006146 | + | KNApSAcK_ID C00006146 |
| − | NAME Puerarin 6''-acetate | + | NAME Puerarin 6''-acetate |
| − | CAS_RN 124903-94-2 | + | CAS_RN 124903-94-2 |
| − | FORMULA C23H22O10 | + | FORMULA C23H22O10 |
| − | EXACTMASS 458.121296924 | + | EXACTMASS 458.121296924 |
| − | AVERAGEMASS 458.41478000000006 | + | AVERAGEMASS 458.41478000000006 |
| − | SMILES c(C(C4=O)=COc(c42)c(C(C(O)3)OC(COC(C)=O)C(C(O)3)O)c(cc2)O)(c1)ccc(c1)O | + | SMILES c(C(C4=O)=COc(c42)c(C(C(O)3)OC(COC(C)=O)C(C(O)3)O)c(cc2)O)(c1)ccc(c1)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
-1.9286 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -2.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 2.6721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 0.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -2.6720 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
1 11 1 0 0 0 0
7 12 2 0 0 0 0
13 14 1 1 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
18 22 1 0 0 0 0
6 16 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 27 1 0 0 0 0
29 33 1 0 0 0 0
32 8 1 0 0 0 0
S SKP 8
ID FLIA1ACS0002
KNApSAcK_ID C00006146
NAME Puerarin 6''-acetate
CAS_RN 124903-94-2
FORMULA C23H22O10
EXACTMASS 458.121296924
AVERAGEMASS 458.41478000000006
SMILES c(C(C4=O)=COc(c42)c(C(C(O)3)OC(COC(C)=O)C(C(O)3)O)c(cc2)O)(c1)ccc(c1)O
M END
