Mol:FL4DEANS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
-1.7458 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3377 -0.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3377 0.1001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1832 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -1.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 -0.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 0.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -0.0698 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 6 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
8 18 1 1 0 0 0
15 19 1 0 0 0 0
2 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -2.4603 -0.3182
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 -2.103 0.7188
S SKP 8
ID FL4DEANS0003
KNApSAcK_ID C00008565
NAME 3,5,4'-Trihydroxy-6,7-dimethoxyflavanone
CAS_RN 75457-73-1
FORMULA C17H16O7
EXACTMASS 332.089602866
AVERAGEMASS 332.30474
SMILES COc(c1)c(OC)c(O)c(C(=O)2)c1O[C@H](c(c3)ccc(O)c3)[C@@H](O)2
M END
