Mol:FL1DHYGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
   -1.3866    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3866    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8326    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2786    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2786    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8326    1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2751    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8277    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3790    0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9291    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4675    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0059    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0059    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4675    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9291    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0303   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6591   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1246   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6089   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9836   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4513   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5441   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2377   -1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8184   -1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8326   -0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9403    1.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2751   -0.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3790   -0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5441    1.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8497   -0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0528   -0.2280    0.0000 O   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 
 16 17  1  1  0  0  0 
 17 18  1  1  0  0  0 
 19 18  1  1  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 16  1  0  0  0  0 
 16 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
 25 19  1  0  0  0  0 
  1 26  1  0  0  0  0 
  7 27  2  0  0  0  0 
  9 28  1  0  0  0  0 
 13 29  1  0  0  0  0 
 21 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  32 
M  SMT   1 ^CH2OH 
M  SBV   1 32   -7.8446    4.8189 
S  SKP  8 
ID	FL1DHYGS0001 
KNApSAcK_ID	C00007178 
NAME	Rocymosin B 
CAS_RN	150036-01-4 
FORMULA	C21H24O10 
EXACTMASS	436.136946988 
AVERAGEMASS	436.40926 
SMILES	Oc(c1)ccc(C(CC(c(c3)c(cc(O)c3)OC(O2)C(O)C(O)C(O)C2CO)=O)O)c1 
M  END