Mol:FL63ACGN0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
   -0.6879    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6879    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1316    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4247    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4247    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1316    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9810    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5373    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5373    1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9810    1.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0934    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6604    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2274    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2274    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6604    2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0934    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2440    1.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7942    2.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1316   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0934    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2442    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2442   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6604    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8003   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8003   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3318   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3318   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8003   -2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2687   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2687   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8003   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2803    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9092    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3747    1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8589    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2337    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7013    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7942    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4878    1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0684    0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0998    2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3029    2.0159    0.0000 O   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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  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 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  8 20  1  1  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 28 31  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  1  0  0  0 
 35 34  1  1  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33 39  1  0  0  0  0 
 34 40  1  0  0  0  0 
 35 17  1  0  0  0  0 
 37 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  41  42 
M  SBL   1  1  45 
M  SMT   1 ^CH2OH 
M  SBV   1 45   -4.8153    6.0315 
S  SKP  8 
ID	FL63ACGN0001 
KNApSAcK_ID	C00008967 
NAME	Sachaliside 2 
CAS_RN	132185-21-8 
FORMULA	C30H32O12 
EXACTMASS	584.189376488 
AVERAGEMASS	584.5678800000001 
SMILES	c(c1C=CCc(c5O)c(cc(c53)OC(c(c4)ccc(c4O)O)C(O)C3)OC(C(O)2)OC(CO)C(C(O)2)O)cc(O)cc1 
M  END