Mol:FL5FDANI0003
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-1.1306 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3514 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -1.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 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 12 1 0 0 0 0
18 1 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
3 24 1 0 0 0 0
15 25 1 0 0 0 0
21 26 1 0 0 0 0
8 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 1.3049 -0.6761
S SKP 8
ID FL5FDANI0003
KNApSAcK_ID C00004997
NAME Topazolin hydrate;5,7-Dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-one
CAS_RN 109605-84-7
FORMULA C21H22O7
EXACTMASS 386.136553058
AVERAGEMASS 386.39518
SMILES O(C(c(c3)ccc(O)c3)=2)c(c1C(C2OC)=O)cc(c(CCC(C)(C)O)c1O)O
M END
</pre>
