Mol:FLIFHXNF0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 31 0 0 0 0 0 0 0 0999 V2000 | + | 27 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9669 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9669 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9669 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9669 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4106 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4106 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8543 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8543 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8543 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8543 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4106 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4106 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2980 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2980 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2583 0.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2583 0.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2583 1.1282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2583 1.1282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -0.2980 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2980 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8144 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8144 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8144 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8144 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4092 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4092 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0040 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0040 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0040 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0040 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4092 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4092 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2980 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2980 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4362 1.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4362 1.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8146 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8146 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2583 -0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2583 -0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5778 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5778 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9554 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9554 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5778 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5778 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9918 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9918 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7063 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7063 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0040 -0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0040 -0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0040 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0040 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 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 |
| − | 8 11 1 0 0 0 0 | + | 8 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 9 1 0 0 0 0 | + | 19 9 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 23 2 1 0 0 0 0 | + | 23 2 1 0 0 0 0 |
| − | 13 24 1 0 0 0 0 | + | 13 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 14 26 1 0 0 0 0 | + | 14 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 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 26 27 | + | M SAL 2 2 26 27 |
| − | M SBL 2 1 30 | + | M SBL 2 1 30 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 30 2.2409 -0.7282 | + | M SVB 2 30 2.2409 -0.7282 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 24 25 | + | M SAL 1 2 24 25 |
| − | M SBL 1 1 28 | + | M SBL 1 1 28 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 28 0.9918 -1.0369 | + | M SVB 1 28 0.9918 -1.0369 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIFHXNF0003 | + | ID FLIFHXNF0003 |
| − | KNApSAcK_ID C00009584 | + | KNApSAcK_ID C00009584 |
| − | NAME 12a-Hydroxyerosone | + | NAME 12a-Hydroxyerosone |
| − | CAS_RN 66322-32-5 | + | CAS_RN 66322-32-5 |
| − | FORMULA C20H16O7 | + | FORMULA C20H16O7 |
| − | EXACTMASS 368.089602866 | + | EXACTMASS 368.089602866 |
| − | AVERAGEMASS 368.33684000000005 | + | AVERAGEMASS 368.33684000000005 |
| − | SMILES o(c12)ccc1cc(C5=O)c(OC(C5(O)4)COc(c34)cc(OC)c(c3)OC)c2 | + | SMILES o(c12)ccc1cc(C5=O)c(OC(C5(O)4)COc(c34)cc(OC)c(c3)OC)c2 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 31 0 0 0 0 0 0 0 0999 V2000
-1.9669 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4106 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 0.4859 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2583 1.1282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2980 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 1.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -0.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0040 -0.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 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
8 11 1 0 0 0 0
11 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 11 2 0 0 0 0
7 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 9 1 0 0 0 0
8 20 1 0 0 0 0
1 2 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 2 1 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
14 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 2.2409 -0.7282
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 0.9918 -1.0369
S SKP 8
ID FLIFHXNF0003
KNApSAcK_ID C00009584
NAME 12a-Hydroxyerosone
CAS_RN 66322-32-5
FORMULA C20H16O7
EXACTMASS 368.089602866
AVERAGEMASS 368.33684000000005
SMILES o(c12)ccc1cc(C5=O)c(OC(C5(O)4)COc(c34)cc(OC)c(c3)OC)c2
M END
