Mol:FL2FALNI0017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-2.2001 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -0.3001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6374 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7205 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 -0.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2049 -0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 0.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 0.5128 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
2 18 1 0 0 0 0
6 19 1 0 0 0 0
5 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
13 25 1 0 0 0 0
25 26 1 0 0 0 0
17 27 1 0 0 0 0
27 28 1 0 0 0 0
15 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 29 30
M SBL 3 1 31
M SMT 3 OCH3
M SVB 3 31 2.006 0.9253
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 0.0466 1.2361
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 SVB 1 27 0.4904 -0.4622
S SKP 8
ID FL2FALNI0017
KNApSAcK_ID C00008503
NAME Heteroflavanone C
CAS_RN 156127-36-5
FORMULA C23H26O7
EXACTMASS 414.167853186
AVERAGEMASS 414.44834000000003
SMILES C(Cc(c31)c(cc(c(C(=O)CC(O3)c(c(OC)2)c(OC)cc(c2)OC)1)O)O)=C(C)C
M END
