Mol:FL6D3CNS0004
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0023 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0023 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0023 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0023 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4460 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4460 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8897 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8897 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3334 -1.1395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.3334 -1.1395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.2229 -0.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.2229 -0.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.2229 -0.1760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2229 -0.1760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3459 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3459 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9129 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9129 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9129 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9129 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3459 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3459 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7790 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7790 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3334 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3334 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4797 0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4797 0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4797 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4797 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7790 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7790 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3459 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3459 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1680 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1680 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7315 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7315 1.6179 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 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 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 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 7 17 1 6 0 0 0 | + | 7 17 1 6 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 8 20 1 1 0 0 0 | + | 8 20 1 1 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 1 2 22 23 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 -1.168 0.7182 | + | M SVB 1 24 -1.168 0.7182 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL6D3CNS0004 | + | ID FL6D3CNS0004 |
| − | KNApSAcK_ID C00009012 | + | KNApSAcK_ID C00009012 |
| − | NAME Mesquitol-4alpha-ol 8-methyl ether | + | NAME Mesquitol-4alpha-ol 8-methyl ether |
| − | CAS_RN 29810-21-7 | + | CAS_RN 29810-21-7 |
| − | FORMULA C16H16O7 | + | FORMULA C16H16O7 |
| − | EXACTMASS 320.089602866 | + | EXACTMASS 320.089602866 |
| − | AVERAGEMASS 320.29404 | + | AVERAGEMASS 320.29404 |
| − | SMILES COc(c(O)3)c(O1)c(cc3)[C@@H](O)[C@H](O)[C@H]1c(c2)cc(O)c(O)c2 | + | SMILES COc(c(O)3)c(O1)c(cc3)[C@@H](O)[C@H](O)[C@H]1c(c2)cc(O)c(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.0023 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.1395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2229 -0.8183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2229 -0.1760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 1.6179 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 6 0 0 0
11 12 2 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 2 0 0 0 0
16 11 1 0 0 0 0
7 17 1 6 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
8 20 1 1 0 0 0
15 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 -1.168 0.7182
S SKP 8
ID FL6D3CNS0004
KNApSAcK_ID C00009012
NAME Mesquitol-4alpha-ol 8-methyl ether
CAS_RN 29810-21-7
FORMULA C16H16O7
EXACTMASS 320.089602866
AVERAGEMASS 320.29404
SMILES COc(c(O)3)c(O1)c(cc3)[C@@H](O)[C@H](O)[C@H]1c(c2)cc(O)c(O)c2
M END
