Mol:FL7AACGL0006

From Metabolomics.JP
Jump to: navigation, search

FL7AACGL0006.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
   -2.8099    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8099    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2536   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6973    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6973    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2536    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1410   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5847    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5847    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1410    1.1317    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -0.0286    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5384    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1053    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1053    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5384    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0286    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6721    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3660    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2536   -0.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0082   -0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5384    2.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2067   -1.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.2673   -2.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.1219   -1.6888    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2746   -1.1512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2067   -0.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.0540   -1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5347   -3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5553   -1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9211   -0.4008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.4067   -0.8865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0035   -0.5464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.6903   -0.5464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.2046   -0.0606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.6078   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2467   -0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8996   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6869   -0.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3227   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3538   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3469   -2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6058    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6725    1.1344    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 
 14 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 23 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 26 20  1  0  0  0  0 
 30 31  1  1  0  0  0 
 31 32  1  1  0  0  0 
 33 32  1  1  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 30  1  0  0  0  0 
 30 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 33 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 25 36  1  0  0  0  0 
 22 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 34 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  42  43 
M  SBL   2  1  46 
M  SMT   2  CH2OH 
M  SVB   2 46    2.6516   -0.0514 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  40  41 
M  SBL   1  1  44 
M  SMT   1  CH2OH 
M  SVB   1 44   -0.2922   -2.3083 
S  SKP  8 
ID	FL7AACGL0006 
KNApSAcK_ID	C00006658 
NAME	Cyanidin 3-sophoroside 
CAS_RN	38820-68-7,18376-31-3 
FORMULA	C27H31O16 
EXACTMASS	611.161209944 
AVERAGEMASS	611.52544 
SMILES	Oc(c(O)1)ccc(c(c(O[C@H](O4)C(O[C@H]([C@@H]5O)OC([C@H]([C@H]5O)O)CO)C([C@H]([C@H]4CO)O)O)3)[o+1]c(c2c3)cc(O)cc2O)c1 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox