Mol:FL5FA8NS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.6796 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 0.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -1.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 -0.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 0.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -1.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 1.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2446 2.4662 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
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
17 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 23
M SMT 1 OCH3
M SVB 1 23 0.7445 1.6001
S SKP 8
ID FL5FA8NS0003
KNApSAcK_ID C00004564
NAME Ptaeroxylol
CAS_RN 520-13-8
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c3)c(ccc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
M END
