Mol:FL64CANI0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-1.9636 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2616 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -0.3208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2947 0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -1.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 0.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 0.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 1.1641 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 6 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
3 17 1 0 0 0 0
7 18 1 1 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
14 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
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 -2.3208 0.298
S SKP 8
ID FL64CANI0001
KNApSAcK_ID C00008989
NAME 4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan
CAS_RN 76265-11-7
FORMULA C21H24O5
EXACTMASS 356.162373878
AVERAGEMASS 356.41226
SMILES COc(c3)c(CC=C(C)C)c(c(c(O)3)2)O[C@@H](C[C@@H](O)2)c(c1)ccc(O)c1
M END
</pre>
