Mol:FL6D3ANS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.0023 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -0.8123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2229 -0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2229 0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3334 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 0.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 1.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 1.9452 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
6 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 23
M SMT 1 OCH3
M SVB 1 23 -1.168 1.0455
S SKP 8
ID FL6D3ANS0004
KNApSAcK_ID C00009007
NAME Ortin-4alpha-ol 8-methyl ether
CAS_RN 29799-89-1
FORMULA C16H16O6
EXACTMASS 304.094688244
AVERAGEMASS 304.29463999999996
SMILES COc(c(O)3)c(O1)c(cc3)[C@@H](O)[C@H](O)[C@H]1c(c2)ccc(O)c2
M END
