Mol:FL1DHXCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-1.1589 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.0477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5100 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 1.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 -0.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8666 -0.6712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3510 -0.3618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6910 -0.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1448 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -0.2587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8467 0.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -1.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 0.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 0.9246 0.0000 O 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
7 9 2 0 0 0 0
3 10 1 0 0 0 0
1 11 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
15 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 2 1 0 0 0 0
8 28 1 0 0 0 0
12 28 1 0 0 0 0
8 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 32
M SMT 1 CH2OH
M SVB 1 32 -2.9027 0.6284
S SKP 8
ID FL1DHXCS0001
KNApSAcK_ID C00006115
NAME Coatline A
CAS_RN 87441-88-1
FORMULA C21H24O10
EXACTMASS 436.136946988
AVERAGEMASS 436.40926
SMILES Oc(c1)ccc(CC(O)C(c(c2)c(O)c([C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(c2)O)=O)c1
M END
