Mol:FL7AAIGL0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -2.7788    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7788   -0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2225   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6662   -0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6662    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2225    0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1099   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5536   -0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5536    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1099    0.3642    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    0.0025    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5695    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1365    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1365    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5695    1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0025    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3349    0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0025    1.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2225   -1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1375   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3654   -1.3439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.0972   -1.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.6130   -1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1319   -1.8084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4002   -1.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8843   -1.4912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.0009   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0260   -0.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8280   -1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2666   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1234   -3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8529    1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2943    2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1365    0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1365    0.3640    0.0000 C   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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  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 
 20  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 22 20  1  0  0  0  0 
 24 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 15 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 13 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  30  31 
M  SBL   3  1  33 
M  SMT   3  CH2OH 
M  SVB   3 33     2.538   -1.7087 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  34  35 
M  SBL   2  1  37 
M  SMT   2  OCH3 
M  SVB   2 37    1.3461    0.1578 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1  OCH3 
M  SVB   1 35    0.8529    1.9222 
S  SKP  8 
ID	FL7AAIGL0001 
KNApSAcK_ID	C00006735 
NAME	Oenin;Malvidin 3-O-beta-D-glucopyranoside 
CAS_RN	7228-78-6 
FORMULA	C23H25O12 
EXACTMASS	493.134601264 
AVERAGEMASS	493.4374 
SMILES	[C@@H](Oc(c2)c(c(c4)cc(c(c(OC)4)O)OC)[o+1]c(c3)c(c(O)cc(O)3)2)(C(O)1)O[C@H](CO)[C@@H](C1O)O 
M  END