Mol:FL6D3CNS0004
From Metabolomics.JP
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
