Mol:FL2FQUNM0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.3202 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3202 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3202 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2076 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2076 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0950 -0.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.0950 -0.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5950 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5950 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4611 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4611 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6513 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6513 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 -0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 -0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0281 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0281 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7639 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7639 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8763 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8763 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6775 0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6775 0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1776 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1776 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1618 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1618 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8763 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8763 0.8167 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 1 0 0 0 0 | + | 8 9 1 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 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 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 11 2 0 0 0 0 | + | 16 11 2 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 |
| − | 12 19 2 0 0 0 0 | + | 12 19 2 0 0 0 0 |
| − | 15 20 2 0 0 0 0 | + | 15 20 2 0 0 0 0 |
| − | 6 21 1 0 0 0 0 | + | 6 21 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 1 23 1 0 0 0 0 | + | 1 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 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 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 25 26 | + | M SAL 2 2 25 26 |
| − | M SBL 2 1 27 | + | M SBL 2 1 27 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 27 2.1618 1.2292 | + | M SVB 2 27 2.1618 1.2292 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 23 24 | + | M SAL 1 2 23 24 |
| − | M SBL 1 1 25 | + | M SBL 1 1 25 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 25 -2.6775 0.5449 | + | M SVB 1 25 -2.6775 0.5449 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL2FQUNM0002 | + | ID FL2FQUNM0002 |
| − | KNApSAcK_ID C00008366 | + | KNApSAcK_ID C00008366 |
| − | NAME Scaberin | + | NAME Scaberin |
| − | CAS_RN 41093-66-7 | + | CAS_RN 41093-66-7 |
| − | FORMULA C19H18O7 | + | FORMULA C19H18O7 |
| − | EXACTMASS 358.10525293 | + | EXACTMASS 358.10525293 |
| − | AVERAGEMASS 358.34202000000005 | + | AVERAGEMASS 358.34202000000005 |
| − | SMILES c(c(C(O2)CC(c(c3O)c2c(c(c3C)OC)C)=O)1)(=O)cc(OC)c(=O)c1 | + | SMILES c(c(C(O2)CC(c(c3O)c2c(c(c3C)OC)C)=O)1)(=O)cc(OC)c(=O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-2.3202 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6513 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 0.8167 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 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 1 0 0 0 0
16 11 2 0 0 0 0
7 17 2 0 0 0 0
3 18 1 0 0 0 0
12 19 2 0 0 0 0
15 20 2 0 0 0 0
6 21 1 0 0 0 0
2 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 25 26
M SBL 2 1 27
M SMT 2 OCH3
M SVB 2 27 2.1618 1.2292
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 25
M SMT 1 OCH3
M SVB 1 25 -2.6775 0.5449
S SKP 8
ID FL2FQUNM0002
KNApSAcK_ID C00008366
NAME Scaberin
CAS_RN 41093-66-7
FORMULA C19H18O7
EXACTMASS 358.10525293
AVERAGEMASS 358.34202000000005
SMILES c(c(C(O2)CC(c(c3O)c2c(c(c3C)OC)C)=O)1)(=O)cc(OC)c(=O)c1
M END
