Mol:FL1CQUNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 23 0 0 0 0 0 0 0 0999 V2000 | + | 22 23 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.4796 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4796 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4796 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4796 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0359 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0359 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5922 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5922 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5922 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5922 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0359 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0359 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3464 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3464 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9027 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9027 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2097 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2097 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7707 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7707 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2097 -1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2097 -1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7707 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7707 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8760 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8760 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8760 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8760 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 -1.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 -1.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2180 0.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2180 0.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4285 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4285 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3233 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3233 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7672 0.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7672 0.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5922 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5922 0.6588 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 1 0 0 0 0 | + | 10 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 10 2 0 0 0 0 | + | 16 10 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 12 18 2 0 0 0 0 | + | 12 18 2 0 0 0 0 |
| − | 15 19 2 0 0 0 0 | + | 15 19 2 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 22 -8.8850 2.6924 | + | M SBV 1 22 -8.8850 2.6924 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CQUNS0001 | + | ID FL1CQUNS0001 |
| − | KNApSAcK_ID C00007174 | + | KNApSAcK_ID C00007174 |
| − | NAME Pedicinin | + | NAME Pedicinin |
| − | CAS_RN 5064-02-8 | + | CAS_RN 5064-02-8 |
| − | FORMULA C16H12O6 | + | FORMULA C16H12O6 |
| − | EXACTMASS 300.063388116 | + | EXACTMASS 300.063388116 |
| − | AVERAGEMASS 300.26288 | + | AVERAGEMASS 300.26288 |
| − | SMILES COc(c(O)1)c(=O)c(O)c(C(=O)C=Cc(c2)cccc2)c(=O)1 | + | SMILES COc(c(O)1)c(=O)c(O)c(C(=O)C=Cc(c2)cccc2)c(=O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
1.4796 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -1.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 0.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 0.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 0.6588 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 2 0 0 0 0
16 17 1 0 0 0 0
12 18 2 0 0 0 0
15 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 22
M SMT 1 ^OCH3
M SBV 1 22 -8.8850 2.6924
S SKP 8
ID FL1CQUNS0001
KNApSAcK_ID C00007174
NAME Pedicinin
CAS_RN 5064-02-8
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c(O)1)c(=O)c(O)c(C(=O)C=Cc(c2)cccc2)c(=O)1
M END
