Mol:FLIAALNP0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0107 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0107 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0107 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0107 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4544 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4544 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8981 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8981 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8981 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8981 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4544 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4544 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3418 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3418 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2145 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2145 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2145 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2145 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3418 0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3418 0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7706 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7706 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7706 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7706 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3654 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3654 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9602 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9602 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9602 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9602 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3654 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3654 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3418 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3418 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4544 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4544 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5670 0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5670 0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4544 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4544 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0107 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0107 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5670 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5670 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7609 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7609 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2688 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2688 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8262 -1.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8262 -1.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6923 -2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6923 -2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8263 -2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8263 -2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8265 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8265 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5544 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5544 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2688 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2688 -0.7420 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
| − | 6 20 1 0 0 0 0 | + | 6 20 1 0 0 0 0 |
| − | 20 21 2 0 0 0 0 | + | 20 21 2 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 19 1 0 0 0 0 | + | 22 19 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 14 25 1 0 0 0 0 | + | 14 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 12 27 1 0 0 0 0 | + | 12 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 3 2 29 30 |
| − | M SBL 3 1 32 | + | M SBL 3 1 32 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 32 2.5544 -0.3295 | + | M SVB 3 32 2.5544 -0.3295 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 30 | + | M SBL 2 1 30 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 30 0.0561 -1.29 | + | M SVB 2 30 0.0561 -1.29 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 2.1971 -1.5657 | + | M SVB 1 28 2.1971 -1.5657 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAALNP0006 | + | ID FLIAALNP0006 |
| − | KNApSAcK_ID C00009517 | + | KNApSAcK_ID C00009517 |
| − | NAME Toxicarolisoflavone | + | NAME Toxicarolisoflavone |
| − | CAS_RN 19017-96-0 | + | CAS_RN 19017-96-0 |
| − | FORMULA C23H22O7 | + | FORMULA C23H22O7 |
| − | EXACTMASS 410.136553058 | + | EXACTMASS 410.136553058 |
| − | AVERAGEMASS 410.41658000000007 | + | AVERAGEMASS 410.41658000000007 |
| − | SMILES O(C)c(c4)c(cc(c4OC)OC)C(=C3)C(=O)c(c(O3)1)c(O)cc(O2)c(C=CC2(C)C)1 | + | SMILES O(C)c(c4)c(cc(c4OC)OC)C(=C3)C(=O)c(c(O3)1)c(O)cc(O2)c(C=CC2(C)C)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-2.0107 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 0.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 -1.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -2.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 -2.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.7420 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
8 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
7 17 2 0 0 0 0
3 18 1 0 0 0 0
19 1 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 19 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
12 27 1 0 0 0 0
27 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 29 30
M SBL 3 1 32
M SMT 3 OCH3
M SVB 3 32 2.5544 -0.3295
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 0.0561 -1.29
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 2.1971 -1.5657
S SKP 8
ID FLIAALNP0006
KNApSAcK_ID C00009517
NAME Toxicarolisoflavone
CAS_RN 19017-96-0
FORMULA C23H22O7
EXACTMASS 410.136553058
AVERAGEMASS 410.41658000000007
SMILES O(C)c(c4)c(cc(c4OC)OC)C(=C3)C(=O)c(c(O3)1)c(O)cc(O2)c(C=CC2(C)C)1
M END
