Mol:BMFYS5CAa006

From Metabolomics.JP
Jump to: navigation, search

BMFYS5CAa006.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 57 59  0  0  1  0  0  0  0  0999 V2000 
    6.2727   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2946   -3.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    4.6254   -3.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -3.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9781   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5817   -4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9855   -2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2872   -5.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6298   -2.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   22.7638   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.7638   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6298   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4958   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4958   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.2390   -0.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.8322    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.8377    0.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   25.3619   -2.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.1686    1.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   23.3765    2.4298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   22.5105    2.9298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   21.7673    2.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   20.7892    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2901    2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.4060    3.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1741    1.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.1201    1.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.2150    4.5121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   23.8028    3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6272    5.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.0240    5.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.1419    1.9333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   18.9340    0.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.3498    2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.1638    2.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4946    1.3981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   18.2378    0.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.7515    2.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8255    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8474    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.1782    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.9214   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.4351    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.5091   -0.6234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   13.5309   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8618   -1.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8837   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2145   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2364   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.5673   -2.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5891   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9200   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9418   -2.5564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   14.8181   -1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   13.2219    0.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9274   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 10 15  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 13  2  0  0  0  0 
 18 17  1  0  0  0  0 
 17 16  2  0  0  0  0 
 16 14  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 23 27  1  6  0  0  0 
 22 23  1  0  0  0  0 
 20 27  1  6  0  0  0 
 22 21  1  0  0  0  0 
 20 21  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 28  1  0  0  0  0 
 20 18  1  0  0  0  0 
 28 33  1  0  0  0  0 
 33 35  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 36  1  0  0  0  0 
 40 37  1  0  0  0  0 
 37 39  2  0  0  0  0 
 37 38  1  0  0  0  0 
 40 41  1  0  0  0  0 
 37 36  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 45  1  0  0  0  0 
 42 44  1  0  0  0  0 
 42 43  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 55  1  1  0  0  0 
 46 56  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 50 57  2  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 21 25  1  1  0  0  0 
 22 26  1  1  0  0  0 
 30 29  1  0  0  0  0 
 29 32  1  0  0  0  0 
 29 31  2  0  0  0  0 
 26 29  1  0  0  0  0 
 54  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1  6  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5  8  2  0  0  0  0 
  4  5  1  0  0  0  0 
  2  7  1  4  0  0  0 
S  SKP  7 
ID	BMFYS5CAa006 
NAME	5- [2- [3- [ [4- [ [ [(2R,3S,4R,5R) -5- (6-Aminopurin-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methoxy-hydroxyphosphoryl] oxy-hydroxyphosphoryl] oxy-2-hydroxy-3,3-dimethylbutanoyl] amino] propanoylamino] ethylsulfanyl] -4-hydroxy-5-oxopentanoic acid 
CAS_RN	111769-66-5 
FORMULA	C26H42N7O20P3S 
EXACTMASS	897.1418 
AVERAGEMASS	897.6341 
SMILES	C([C@H](C(NCCC(NCCSC(=O)C(O)CCC(O)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C03058 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox