Mol:BMFYS8ESa003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 57 59  0  0  1  0  0  0  0  0999 V2000 
    7.9200   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9418   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2727   -4.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2946   -3.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6254   -4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9781   -5.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2290   -4.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.2771   -2.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4111   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4111   -0.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   25.2771   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.1431   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.1431   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.8863   -0.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   26.4795    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.4850    0.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   27.0091   -2.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.8159    1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   25.0238    2.2219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   24.1578    2.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   23.4146    2.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   22.4365    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.9373    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.0532    3.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.8214    1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7673    1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.8622    4.3042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   25.4500    3.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2745    5.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.6713    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.7892    1.7254    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   20.5813    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.9971    2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.8110    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.1419    1.1902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   19.8851    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.3988    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.4728    0.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4946    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8255   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.5686   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.0824    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.1564   -0.8313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   15.1782   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.5091   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   13.5309   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8618   -1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8837   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2145   -2.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2364   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.5673   -2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5891   -2.7644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   16.4654   -1.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.8692    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5747   -0.7428    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 38  2  0  0  0  0 
 37 39  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 43  1  0  0  0  0 
 42 44  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 31  1  0  0  0  0 
 29 32  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 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  1  9  2  0  0  0  0 
S  SKP  7 
ID	BMFYS8ESa003 
NAME	Octanoyl-CoA 
FORMULA	C29H50N7O17P3S 
EXACTMASS	893.2196 
AVERAGEMASS	893.7315 
SMILES	C(CCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O)=O)CC 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C01944 
M  END