Mol:FL1CBANC0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 47  0  0  0  0  0  0  0  0999 V2000 
    0.6744    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3442    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3442    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6744    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0046    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0046    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6720    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1947    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7923    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3727    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0205    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6683    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6683    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0205    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3727    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1492    0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6720    2.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5282    0.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8916    0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6744   -0.8107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.3561   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8829   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3999   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3999   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0404   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6808   -1.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6808   -1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0404   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1492   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1076   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4617   -0.8092    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.0984   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7809   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3767   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9859   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5950   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5950   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9859   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3767   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0537   -2.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4617   -0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0066   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3317    2.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2727    2.4164    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 
  5  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 
 13 16  1  0  0  0  0 
  7 17  2  0  0  0  0 
  6 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 20  1  1  1  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 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 23  1  0  0  0  0 
 26 29  1  0  0  0  0 
 20 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
 37 40  1  0  0  0  0 
 31 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  43  44 
M  SBL   1  1  46 
M  SMT   1  OCH3 
M  SVB   1 46    1.3317     2.078 
S  SKP  8 
ID	FL1CBANC0001 
KNApSAcK_ID	C00008123 
NAME	Calyxin A 
CAS_RN	164991-52-0 
FORMULA	C35H34O9 
EXACTMASS	598.220282686 
AVERAGEMASS	598.63906 
SMILES	c(c2O)c(OC)c(c(c([C@@H](C=Cc(c4)ccc(c4)O)CC(OO)CCc(c3)ccc(c3)O)2)O)C(C=Cc(c1)ccc(c1)O)=O 
M  END