Mol:FLIFALNF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 31 0 0 0 0 0 0 0 0999 V2000
-2.2225 0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 0.1381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0027 0.7805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.5536 1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7484 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 0.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7997 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 -0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 -0.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -0.8697 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
8 11 1 0 0 0 0
11 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 11 2 0 0 0 0
7 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 9 1 0 0 0 0
6 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 1 1 0 0 0 0
3 23 1 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
14 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 30
M SMT 2 OCH3
M SVB 2 30 1.9854 -1.076
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 0.7362 -1.3847
S SKP 8
ID FLIFALNF0002
KNApSAcK_ID C00009571
NAME Malaccol
CAS_RN 478-07-9
FORMULA C20H16O7
EXACTMASS 368.089602866
AVERAGEMASS 368.33684000000005
SMILES c(C25)(c(OCC(Oc(c4C5=O)c(c3cc4O)cco3)2)1)cc(OC)c(c1)OC
M END
