Mol:FL5FACNSS001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
   -1.9626   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9626   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8500   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8500   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2937   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2626   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2626   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2937    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2937   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8187    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3857   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9527    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9527    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3857    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8187    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5195    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5195    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0387   -1.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8187   -1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3993   -1.0981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3993   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3993   -1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3857    1.7816    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 22 23  1  0  0  0  0 
 21 23  1  0  0  0  0 
  8 22  1  0  0  0  0 
 16 26  1  0  0  0  0 
S  SKP  8 
ID	FL5FACNSS001 
KNApSAcK_ID	C00004956 
NAME	Quercetin 3-O-sulfate 
CAS_RN	60889-05-6 
FORMULA	C15H10O10S 
EXACTMASS	381.99946723 
AVERAGEMASS	382.2999 
SMILES	Oc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(O)c2 
M  END