Mol:FL1DHXCS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1589 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1589 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1589 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1589 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6026 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6026 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0463 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0463 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0463 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0463 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6026 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6026 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5100 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5100 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0663 0.0477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.0663 0.0477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.5100 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5100 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6026 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6026 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7150 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7150 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1838 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1838 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7125 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7125 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2413 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2413 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2413 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2413 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7125 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7125 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1838 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1838 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7700 1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7700 1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2585 -0.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2585 -0.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8666 -0.6712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8666 -0.6712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3510 -0.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3510 -0.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6910 -0.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6910 -0.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1448 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1448 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7016 -0.2587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7016 -0.2587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.8467 0.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8467 0.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3879 -1.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3879 -1.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9761 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9761 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6224 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6224 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0663 0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0663 0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7700 -0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7700 -0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9027 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9027 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8578 0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8578 0.9246 0.0000 O 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 |
| − | 7 9 2 0 0 0 0 | + | 7 9 2 0 0 0 0 |
| − | 3 10 1 0 0 0 0 | + | 3 10 1 0 0 0 0 |
| − | 1 11 1 0 0 0 0 | + | 1 11 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 2 1 0 0 0 0 | + | 22 2 1 0 0 0 0 |
| − | 8 28 1 0 0 0 0 | + | 8 28 1 0 0 0 0 |
| − | 12 28 1 0 0 0 0 | + | 12 28 1 0 0 0 0 |
| − | 8 29 1 0 0 0 0 | + | 8 29 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 33 -2.9027 0.6284 | + | M SVB 1 33 -2.9027 0.6284 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DHXCS0002 | + | ID FL1DHXCS0002 |
| − | KNApSAcK_ID C00006116 | + | KNApSAcK_ID C00006116 |
| − | NAME Coatline B | + | NAME Coatline B |
| − | CAS_RN 87441-89-2 | + | CAS_RN 87441-89-2 |
| − | FORMULA C21H24O11 | + | FORMULA C21H24O11 |
| − | EXACTMASS 452.13186161 | + | EXACTMASS 452.13186161 |
| − | AVERAGEMASS 452.40866 | + | AVERAGEMASS 452.40866 |
| − | SMILES c(c1O)c(CC(O)C(c(c2)c(O)c([C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(c2)O)=O)ccc1O | + | SMILES c(c1O)c(CC(O)C(c(c2)c(O)c([C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(c2)O)=O)ccc1O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-1.1589 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.0477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5100 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 -0.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8666 -0.6712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3510 -0.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6910 -0.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1448 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -0.2587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8467 0.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -1.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -0.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 0.9246 0.0000 O 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
7 9 2 0 0 0 0
3 10 1 0 0 0 0
1 11 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
15 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 2 1 0 0 0 0
8 28 1 0 0 0 0
12 28 1 0 0 0 0
8 29 1 0 0 0 0
14 30 1 0 0 0 0
24 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 33
M SMT 1 CH2OH
M SVB 1 33 -2.9027 0.6284
S SKP 8
ID FL1DHXCS0002
KNApSAcK_ID C00006116
NAME Coatline B
CAS_RN 87441-89-2
FORMULA C21H24O11
EXACTMASS 452.13186161
AVERAGEMASS 452.40866
SMILES c(c1O)c(CC(O)C(c(c2)c(O)c([C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(c2)O)=O)ccc1O
M END
