Mol:FL1CA9NP0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
1.9999 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 0.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 -0.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 -1.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 -0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -0.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 0.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 -0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 0.5153 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
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 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 10 1 0 0 0 0
17 16 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
19 20 2 0 0 0 0
18 21 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
12 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 26
M SMT 1 OCH3
M SBV 1 26 -5.0122 4.3432
S SKP 8
ID FL1CA9NP0004
KNApSAcK_ID C00007084
NAME Pongachalcone I
CAS_RN 41724-53-2,51703-76-5
FORMULA C21H20O4
EXACTMASS 336.136159128
AVERAGEMASS 336.38109999999995
SMILES COc(c2C(=O)C=Cc(c3)cccc3)cc(c(c2O)1)OC(C=C1)(C)C
M END
