Mol:FL2F1ANI0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
-1.1306 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 0.1505 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5383 0.4717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 1.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -1.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 1.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3514 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4879 0.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 1.6353 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
14 18 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
1 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 SVB 1 26 -1.4879 0.7693
S SKP 8
ID FL2F1ANI0007
KNApSAcK_ID C00008248
NAME Bavachinin
CAS_RN 19879-30-2
FORMULA C21H22O4
EXACTMASS 338.151809192
AVERAGEMASS 338.39698
SMILES Oc(c1)ccc(C(C3)Oc(c2C(=O)3)cc(OC)c(c2)CC=C(C)C)c1
M END
