Mol:FL1DABNN0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -2.2709   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2709   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7169   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1629   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1629   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7169   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6092   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0567   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4947   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0448   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5832   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1216   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1216   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5832   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0448   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6092   -1.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7169   -1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8246   -0.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7228    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2944    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2944    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8343    1.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3743    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3743    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8343    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5736   -0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5736    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1629    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1567    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6598   -0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3743   -0.4907    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 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 
  3 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 19  6  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 19  1  0  0  0  0 
 27 29  2  0  0  0  0 
 13 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1 OCH3 
M  SBV   1 33   -6.0392    2.7256 
S  SKP  8 
ID	FL1DABNN0001 
KNApSAcK_ID	C00007968 
NAME	Calomelanol A 
CAS_RN	137319-44-9 
FORMULA	C25H22O6 
EXACTMASS	418.141638436 
AVERAGEMASS	418.43858 
SMILES	O=C(CCc(c4)ccc(c4)OC)c(c21)c(cc(c(C(c(c3)cccc3)CC(=O)O2)1)O)O 
M  END