Mol:FL4D1GNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.2001 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7205 0.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 -1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -0.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 1.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 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 4 1 0 0 0 0
9 11 1 6 0 0 0
7 12 2 0 0 0 0
11 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 11 1 0 0 0 0
6 18 1 0 0 0 0
8 19 1 1 0 0 0
16 20 1 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 OCH3
M SBV 1 24 -7.8764 4.6557
S SKP 8
ID FL4D1GNS0002
KNApSAcK_ID C00008587
NAME Sepinol
CAS_RN 72061-63-3
FORMULA C16H14O7
EXACTMASS 318.073952802
AVERAGEMASS 318.27816
SMILES COc(c(O)3)c(O)cc(c3)C(O1)C(O)C(=O)c(c2)c(cc(O)c2)1
M END
