Mol:FLND2CNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 24 0 0 0 0 0 0 0 0999 V2000
-1.1697 1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 0.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0962 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 1.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 -0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 -1.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 -1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 2.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 2.9321 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
6 7 2 0 0 0 0
8 3 2 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 2 0 0 0 0
5 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
9 17 2 0 0 0 0
5 18 1 6 0 0 0
15 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -1.5269 2.066
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 0.0813 -1.6535
S SKP 8
ID FLND2CNS0001
KNApSAcK_ID C00010257
NAME (S)-3'-Hydroxy-4,4'-dimethoxydalbergione
CAS_RN 41043-22-5
FORMULA C17H16O5
EXACTMASS 300.099773622
AVERAGEMASS 300.30593999999996
SMILES COc(c2)c(O)cc(c2)[C@@]([H])(C=C)c(c1)c(=O)cc(OC)c(=O)1
M END
