Mol:FLIA1ACS0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2322 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2322 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2322 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2322 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6759 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6759 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1196 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1196 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1196 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1196 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6759 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6759 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5633 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5633 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0070 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0070 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0070 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0070 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5633 -0.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5633 -0.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5633 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5633 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7883 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7883 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3274 2.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -1.3274 2.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.9330 1.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.9330 1.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6761 1.0359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6761 1.0359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6692 0.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6692 0.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2059 0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2059 0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5109 1.4396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -1.5109 1.4396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.4941 2.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4941 2.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9678 2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9678 2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3115 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3115 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6728 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6728 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2590 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2590 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8452 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8452 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8452 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8452 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2590 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2590 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6728 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6728 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0053 1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0053 1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2908 1.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2908 1.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7112 -2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7112 -2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5773 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5773 -3.1586 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 |
| − | 1 12 1 0 0 0 0 | + | 1 12 1 0 0 0 0 |
| − | 13 14 1 1 0 0 0 | + | 13 14 1 1 0 0 0 |
| − | 14 15 1 1 0 0 0 | + | 14 15 1 1 0 0 0 |
| − | 16 15 1 1 0 0 0 | + | 16 15 1 1 0 0 0 |
| − | 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 |
| − | 6 16 1 0 0 0 0 | + | 6 16 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 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 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
| − | 18 28 1 0 0 0 0 | + | 18 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 28 29 | + | M SAL 2 2 28 29 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 31 -1.0053 1.7316 | + | M SVB 2 31 -1.0053 1.7316 |
| − | 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 2.0739 -2.3649 | + | M SVB 1 33 2.0739 -2.3649 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1ACS0006 | + | ID FLIA1ACS0006 |
| − | KNApSAcK_ID C00006363 | + | KNApSAcK_ID C00006363 |
| − | NAME Puerarin 4'-methyl ether | + | NAME Puerarin 4'-methyl ether |
| − | CAS_RN 92117-94-7 | + | CAS_RN 92117-94-7 |
| − | FORMULA C22H22O9 | + | FORMULA C22H22O9 |
| − | EXACTMASS 430.126382302 | + | EXACTMASS 430.126382302 |
| − | AVERAGEMASS 430.40468000000004 | + | AVERAGEMASS 430.40468000000004 |
| − | SMILES O(C4CO)[C@H]([C@@H](O)[C@H]([C@H]4O)O)c(c21)c(ccc(C(C(c(c3)ccc(c3)OC)=CO2)=O)1)O | + | SMILES O(C4CO)[C@H]([C@@H](O)[C@H]([C@H]4O)O)c(c21)c(ccc(C(C(c(c3)ccc(c3)OC)=CO2)=O)1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 34 0 0 0 0 0 0 0 0999 V2000
-2.2322 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -0.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 -0.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 2.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9330 1.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6761 1.0359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6692 0.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2059 0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 1.4396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.4941 2.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 -2.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 1.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 -2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -3.1586 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
1 12 1 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
6 16 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
27 8 1 0 0 0 0
18 28 1 0 0 0 0
28 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 28 29
M SBL 2 1 31
M SMT 2 CH2OH
M SVB 2 31 -1.0053 1.7316
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 2.0739 -2.3649
S SKP 8
ID FLIA1ACS0006
KNApSAcK_ID C00006363
NAME Puerarin 4'-methyl ether
CAS_RN 92117-94-7
FORMULA C22H22O9
EXACTMASS 430.126382302
AVERAGEMASS 430.40468000000004
SMILES O(C4CO)[C@H]([C@@H](O)[C@H]([C@H]4O)O)c(c21)c(ccc(C(C(c(c3)ccc(c3)OC)=CO2)=O)1)O
M END
