Mol:FL5FELNS0015
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.9951 -0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9951 -0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5030 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5030 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8993 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8993 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7878 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7878 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2799 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2799 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8835 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8835 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1842 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1842 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0726 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0726 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5647 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5647 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1684 1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1684 1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8005 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8005 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4532 2.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4532 2.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8381 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8381 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7243 3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7243 3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2259 3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2259 3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8411 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8411 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9547 2.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9547 2.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4075 -0.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4075 -0.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5698 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5698 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1091 -0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1091 -0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2966 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2966 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1329 1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1329 1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8068 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8068 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2154 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2154 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1551 3.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1551 3.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1123 4.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1123 4.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3370 4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3370 4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6987 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6987 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6835 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6835 0.1491 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 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 17 19 1 0 0 0 0 | + | 17 19 1 0 0 0 0 |
| − | 2 20 1 0 0 0 0 | + | 2 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 8 22 1 0 0 0 0 | + | 8 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 14 24 1 0 0 0 0 | + | 14 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 15 26 1 0 0 0 0 | + | 15 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | M STY 1 5 SUP | + | M STY 1 5 SUP |
| − | M SLB 1 5 5 | + | M SLB 1 5 5 |
| − | M SAL 5 2 28 29 | + | M SAL 5 2 28 29 |
| − | M SBL 5 1 30 | + | M SBL 5 1 30 |
| − | M SMT 5 OCH3 | + | M SMT 5 OCH3 |
| − | M SVB 5 30 -2.5983 0.77 | + | M SVB 5 30 -2.5983 0.77 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 26 27 | + | M SAL 4 2 26 27 |
| − | M SBL 4 1 28 | + | M SBL 4 1 28 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 28 2.241 1.4543 | + | M SVB 4 28 2.241 1.4543 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 24 25 | + | M SAL 3 2 24 25 |
| − | M SBL 3 1 26 | + | M SBL 3 1 26 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 26 1.8838 0.2661 | + | M SVB 3 26 1.8838 0.2661 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 0.183 -0.6973 | + | M SVB 2 24 0.183 -0.6973 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 -2.9555 -0.3996 | + | M SVB 1 22 -2.9555 -0.3996 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FELNS0015 | + | ID FL5FELNS0015 |
| − | KNApSAcK_ID C00004818 | + | KNApSAcK_ID C00004818 |
| − | NAME Brickellin | + | NAME Brickellin |
| − | CAS_RN 90357-63-4 | + | CAS_RN 90357-63-4 |
| − | FORMULA C20H20O9 | + | FORMULA C20H20O9 |
| − | EXACTMASS 404.11073223799997 | + | EXACTMASS 404.11073223799997 |
| − | AVERAGEMASS 404.3674 | + | AVERAGEMASS 404.3674 |
| − | SMILES C(O2)(=C(C(c(c3O)c2cc(c3OC)OC)=O)OC)c(c1)c(cc(OC)c(OC)1)O | + | SMILES C(O2)(=C(C(c(c3O)c2cc(c3OC)OC)=O)OC)c(c1)c(cc(OC)c(OC)1)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/
29 31 0 0 0 0 0 0 0 0999 V2000
-2.9951 -0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5647 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 2.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 2.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -0.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 3.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 4.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 0.1491 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
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
17 19 1 0 0 0 0
2 20 1 0 0 0 0
20 21 1 0 0 0 0
8 22 1 0 0 0 0
22 23 1 0 0 0 0
14 24 1 0 0 0 0
24 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 28 29
M SBL 5 1 30
M SMT 5 OCH3
M SVB 5 30 -2.5983 0.77
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 26 27
M SBL 4 1 28
M SMT 4 OCH3
M SVB 4 28 2.241 1.4543
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 24 25
M SBL 3 1 26
M SMT 3 OCH3
M SVB 3 26 1.8838 0.2661
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 0.183 -0.6973
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -2.9555 -0.3996
S SKP 8
ID FL5FELNS0015
KNApSAcK_ID C00004818
NAME Brickellin
CAS_RN 90357-63-4
FORMULA C20H20O9
EXACTMASS 404.11073223799997
AVERAGEMASS 404.3674
SMILES C(O2)(=C(C(c(c3O)c2cc(c3OC)OC)=O)OC)c(c1)c(cc(OC)c(OC)1)O
M END
