Mol:FL2FQUNM0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-2.3202 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2076 -0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -0.0738 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.6513 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 0.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 0.8167 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 0 0 0 0
11 12 1 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 1 0 0 0 0
16 11 2 0 0 0 0
7 17 2 0 0 0 0
3 18 1 0 0 0 0
12 19 2 0 0 0 0
15 20 2 0 0 0 0
6 21 1 0 0 0 0
2 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 25 26
M SBL 2 1 27
M SMT 2 OCH3
M SVB 2 27 2.1618 1.2292
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 25
M SMT 1 OCH3
M SVB 1 25 -2.6775 0.5449
S SKP 8
ID FL2FQUNM0002
KNApSAcK_ID C00008366
NAME Scaberin
CAS_RN 41093-66-7
FORMULA C19H18O7
EXACTMASS 358.10525293
AVERAGEMASS 358.34202000000005
SMILES c(c(C(O2)CC(c(c3O)c2c(c(c3C)OC)C)=O)1)(=O)cc(OC)c(=O)c1
M END
