Mol:FL1CQUNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
1.4796 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -0.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 -1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -0.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -1.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 0.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 -0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 0.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 0.6588 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 2 0 0 0 0
16 17 1 0 0 0 0
12 18 2 0 0 0 0
15 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 22
M SMT 1 ^OCH3
M SBV 1 22 -8.8850 2.6924
S SKP 8
ID FL1CQUNS0001
KNApSAcK_ID C00007174
NAME Pedicinin
CAS_RN 5064-02-8
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c(O)1)c(=O)c(O)c(C(=O)C=Cc(c2)cccc2)c(=O)1
M END
