Mol:FLIFWYNP0001
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 35 0 0 0 0 0 0 0 0999 V2000 | + | 31 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8963 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8963 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8963 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8963 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3400 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3400 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7837 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7837 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7837 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7837 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3400 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3400 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2274 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2274 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3289 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3289 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3289 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3289 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2274 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2274 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8850 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8850 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8850 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8850 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4798 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4798 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0746 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0746 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0746 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0746 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4798 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4798 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8850 0.7332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.8850 0.7332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.2274 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2274 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4862 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4862 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3400 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3400 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8963 1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8963 1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4526 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4526 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4526 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4526 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0260 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0260 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4526 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4526 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3400 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3400 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8738 1.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8738 1.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0746 -1.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0746 -1.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0746 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0746 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0624 -1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0624 -1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7769 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7769 -2.1655 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 |
| − | 9 17 1 0 0 0 0 | + | 9 17 1 0 0 0 0 |
| − | 7 18 2 0 0 0 0 | + | 7 18 2 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 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 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 1 1 0 0 0 0 | + | 23 1 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 3 26 1 0 0 0 0 | + | 3 26 1 0 0 0 0 |
| − | 17 27 1 0 0 0 0 | + | 17 27 1 0 0 0 0 |
| − | 14 28 1 0 0 0 0 | + | 14 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 13 30 1 0 0 0 0 | + | 13 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 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 34 1.0624 -1.753 | + | M SVB 2 34 1.0624 -1.753 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 2.3116 -1.4444 | + | M SVB 1 32 2.3116 -1.4444 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFWYNP0001 | + | ID FLIFWYNP0001 |
| − | KNApSAcK_ID C00009986 | + | KNApSAcK_ID C00009986 |
| − | NAME 6-Hydroxy-6a,12a-dehydro-alpha-toxicarol | + | NAME 6-Hydroxy-6a,12a-dehydro-alpha-toxicarol |
| − | CAS_RN 82799-75-5 | + | CAS_RN 82799-75-5 |
| − | FORMULA C23H20O8 | + | FORMULA C23H20O8 |
| − | EXACTMASS 424.11581761599996 | + | EXACTMASS 424.11581761599996 |
| − | AVERAGEMASS 424.4001 | + | AVERAGEMASS 424.4001 |
| − | SMILES c(c5)(OC)c(cc(c54)OC(O)C(=C43)Oc(c2C(=O)3)c(c1cc(O)2)C=CC(O1)(C)C)OC | + | SMILES c(c5)(OC)c(cc(c54)OC(O)C(=C43)Oc(c2C(=O)3)c(c1cc(O)2)C=CC(O1)(C)C)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 35 0 0 0 0 0 0 0 0999 V2000
-1.8963 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 -0.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 0.7332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2274 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8738 1.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 -1.2381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0746 -1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -1.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -2.1655 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
9 17 1 0 0 0 0
7 18 2 0 0 0 0
16 19 1 0 0 0 0
19 17 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 23 1 0 0 0 0
23 1 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
3 26 1 0 0 0 0
17 27 1 0 0 0 0
14 28 1 0 0 0 0
28 29 1 0 0 0 0
13 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 30 31
M SBL 2 1 34
M SMT 2 OCH3
M SVB 2 34 1.0624 -1.753
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 2.3116 -1.4444
S SKP 8
ID FLIFWYNP0001
KNApSAcK_ID C00009986
NAME 6-Hydroxy-6a,12a-dehydro-alpha-toxicarol
CAS_RN 82799-75-5
FORMULA C23H20O8
EXACTMASS 424.11581761599996
AVERAGEMASS 424.4001
SMILES c(c5)(OC)c(cc(c54)OC(O)C(=C43)Oc(c2C(=O)3)c(c1cc(O)2)C=CC(O1)(C)C)OC
M END
