Mol:FL6F1ANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
20 22 0 0 0 0 0 0 0 0999 V2000
-2.1291 -0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 -1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 -0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6277 0.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 0.6201 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
4 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 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 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 2 0 0 0 0
16 11 1 0 0 0 0
9 17 1 1 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SBV 1 21 -6.7371 4.1099
S SKP 8
ID FL6F1ANS0001
KNApSAcK_ID C00000943
NAME Broussin
CAS_RN 76045-50-6
FORMULA C16H16O3
EXACTMASS 256.109944378
AVERAGEMASS 256.29643999999996
SMILES COc(c3)ccc(c3)C([H])(C1)Oc(c2)c(ccc(O)2)C1
M END
