Mol:FL63BBNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.2217 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6062 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 -0.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 0.9477 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
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
1 11 1 0 0 0 0
8 12 1 1 0 0 0
9 13 1 6 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 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
3 19 1 0 0 0 0
19 20 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SBV 1 21 -6.1074 4.1923
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SBV 2 23 -5.1178 4.6618
S SKP 8
ID FL63BBNS0001
KNApSAcK_ID C00008807
NAME Afzelechin 5,4'-dimethyl ether
CAS_RN 67970-23-4
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES COc(c3)ccc(c3)C(O1)C(O)Cc(c(OC)2)c(cc(O)c2)1
M END
