Mol:FL2FAENI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-2.6416 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 -0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 -0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 -0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 -1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 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 4 1 0 0 0 0
9 11 1 0 0 0 0
7 12 2 0 0 0 0
11 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 11 1 0 0 0 0
6 18 1 0 0 0 0
2 19 1 0 0 0 0
14 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
16 25 1 0 0 0 0
15 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SBV 1 28 -5.3066 4.5085
S SKP 8
ID FL2FAENI0002
KNApSAcK_ID C00008456
NAME 4'-Methylsigmoidin B
CAS_RN 114340-00-0
FORMULA C21H22O6
EXACTMASS 370.141638436
AVERAGEMASS 370.39578
SMILES COc(c(O)1)c(cc(C(C2)Oc(c3)c(c(cc(O)3)O)C(=O)2)c1)CC=C(C)C
M END
