Mol:FL5FFCNS0028
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.7642 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6998 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 0.7145 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
8 18 1 0 0 0 0
3 19 1 0 0 0 0
16 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
1 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 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 2.7178 1.127
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 -2.1215 0.4428
S SKP 8
ID FL5FFCNS0028
KNApSAcK_ID C00004940
NAME Gossypetin 7,4'-dimethyl ether 8-butyrate
CAS_RN 69306-86-1
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(O)c(OC)c2)=C(C1=O)O)OC(=O)CCC
M END
