Mol:FL1CQUNM0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 25 0 0 0 0 0 0 0 0999 V2000
1.4317 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 -0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8186 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 -1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8186 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 -1.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 0.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 0.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 -1.1050 0.0000 O 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 10 2 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
12 19 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 2 0 0 0 0
15 23 1 0 0 0 0
3 24 1 0 0 0 0
S SKP 8
ID FL1CQUNM0002
KNApSAcK_ID C00007172
NAME 2-Hydroxy-7,8-dehydrograndiflorone
CAS_RN 77744-54-8
FORMULA C19H20O5
EXACTMASS 328.13107375
AVERAGEMASS 328.3591
SMILES C(C(=C2O)C(C(C(C2(C)C)=O)(C)C)=O)(=O)C=Cc(c1)c(O)ccc1
M END
