Mol:FL2FBANI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-1.9452 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -0.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -1.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 0.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1109 -1.8921 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 0 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 2 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
6 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SBV 1 27 -9.0807 3.1552
S SKP 8
ID FL2FBANI0001
KNApSAcK_ID C00008246
NAME Isoxanthohumol(Sophora)
CAS_RN 70872-29-6
FORMULA C21H22O5
EXACTMASS 354.146723814
AVERAGEMASS 354.39638
SMILES COc(c3)c(C(=O)2)c(c(CC=C(C)C)c(O)3)OC(C2)c(c1)ccc(O)c1
M END
