Mol:FL1CALNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 25  0  0  0  0  0  0  0  0999 V2000 
   -2.5893    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5893   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0330   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4767   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4767    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0330    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9204   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3641   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1920   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7481   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3091   -0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8701   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8701    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3091    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7481    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9204   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1454    0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0330   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4309    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1454    0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9206    0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2061    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8750   -0.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5895   -0.9025    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 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  1 17  1  0  0  0  0 
  3 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 11 23  1  0  0  0  0 
 23 24  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  20 
M  SMT   1 OCH3 
M  SBV   1 20   -4.7675    2.9420 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  22 
M  SMT   2 OCH3 
M  SBV   2 22   -4.7722    2.9392 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  24 
M  SMT   3 OCH3 
M  SBV   3 24   -5.7624    2.4563 
S  SKP  8 
ID	FL1CALNS0001 
KNApSAcK_ID	C00006965 
NAME	Cerasin 
CAS_RN	64166-11-6 
FORMULA	C18H18O6 
EXACTMASS	330.110338308 
AVERAGEMASS	330.33191999999997 
SMILES	c(c(C(=O)C=Cc(c2)c(OC)cc(OC)c2)1)(OC)cc(O)cc1O 
M  END