Mol:FL3FF8NS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
-1.7790 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 1.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 0.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 1.6179 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
3 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
1 22 1 0 0 0 0
22 23 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 24 25
M SBL 3 1 26
M SMT 3 OCH3
M SVB 3 26 -0.9447 0.7182
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 -2.1362 0.4428
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 0.6451 1.4185
S SKP 8
ID FL3FF8NS0006
KNApSAcK_ID C00003899
NAME Wightin
CAS_RN 4825-18-7
FORMULA C18H16O7
EXACTMASS 344.089602866
AVERAGEMASS 344.31543999999997
SMILES c(c1OC)(OC)cc(c(C(=O)2)c(OC(c(c(OC)3)cccc3O)=C2)1)O
M END
