Mol:FL1DHXNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
-2.6440 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -0.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1216 -0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 -0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -1.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 -1.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 1.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 1.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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 11 2 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 10 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
8 18 1 6 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 2.2867 0.7814
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 -3.0012 1.1088
S SKP 8
ID FL1DHXNS0002
KNApSAcK_ID C00000988
NAME Odoratol
CAS_RN 94943-12-1
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES COc(c2)ccc(c2)C[C@@H](O)C(=O)c(c1)c(O)cc(OC)c1
M END
