Mol:FL7AAGGO0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -0.5327   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0236   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5799   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5799   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0236    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1362   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6925   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6925   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1362    0.1452    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    2.2486    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8156   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3826    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3826    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8156    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2486    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0888    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9494    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0236   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1086   -1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8156    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9494   -0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2489    0.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.8777   -0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3432   -0.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.8274   -0.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2022    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6698   -0.1005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.9494   -0.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4563   -0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0369   -0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8609    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8176    1.0132    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  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 
 15 21  1  0  0  0  0 
 13 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 26 17  1  0  0  0  0 
 28 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1  CH2OH 
M  SVB   1 35   -2.8609    0.7221 
S  SKP  8 
ID	FL7AAGGS0004 
KNApSAcK_ID	C00006701 
NAME	Delphinidin 7-glucoside 
CAS_RN	27413-99-6 
FORMULA	C21H21O12 
EXACTMASS	465.103301136 
AVERAGEMASS	465.38424 
SMILES	[C@@H](O1)(Oc(c4)cc(c2c4O)[o+1]c(c(c3)cc(O)c(O)c(O)3)c(O)c2)[C@@H](O)[C@@H](O)[C@@H](O)C1CO 
M  END