Mol:FL5F1CNS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 0.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.5691 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
16 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 1.6687 1.6718
S SKP 8
ID FL5F1CNS0003
KNApSAcK_ID C00004581
NAME Geraldol
CAS_RN 21511-25-1
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c2)c(cc(O)c2)1
M END
