View source for Mol:BMCCPPPC0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 64 69  0  0  1  0  0  0  0  0999 V2000 
   10.1537   -0.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   11.0197   -0.2295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   10.6889    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    9.6185    0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.1995    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5893    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2924    2.5686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    7.4223    2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1815    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5983    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2198    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4014    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4309   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2675   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.6864   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2967   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5936   -2.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.4637   -2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.7045   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2877   -1.2295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    9.2877   -0.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8806    1.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1036   -0.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0053   -1.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   11.6075   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.6075   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.6625    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2767    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.2712    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8590    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2324    2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2585    3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.1071    4.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8074    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1830    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5681    5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5729    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6437    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6422   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7154   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9268   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.0335   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.4710   -4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9110   -5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8040   -4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4285   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.1011   -1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0650   -2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5777    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9437    5.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9895    3.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.0732    5.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   12.4523    3.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8535    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5429    2.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8152    2.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9135   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3484   -5.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.4381   -5.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.0433   -5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   12.4165   -1.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.0197   -1.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3216   -2.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1 20  1  0  0  0  0 
 39 40  1  0  0  0  0 
  7 32  1  6  0  0  0 
 40 41  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 41 48  2  0  0  0  0 
 14 23  1  0  0  0  0 
 41 49  1  0  0  0  0 
 17 42  1  0  0  0  0 
 11 12  2  0  0  0  0 
 35 36  1  0  0  0  0 
 12 13  1  0  0  0  0 
 36 50  1  0  0  0  0 
 13 14  2  0  0  0  0 
 36 51  2  0  0  0  0 
 23 11  1  0  0  0  0 
 32 33  1  0  0  0  0 
 18 19  2  0  0  0  0 
 33 52  1  0  0  0  0 
 28 29  1  0  0  0  0 
 33 53  2  0  0  0  0 
 42 43  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 16  1  0  0  0  0 
 30 54  1  0  0  0  0 
 16 17  2  0  0  0  0 
 30 55  2  0  0  0  0 
 17 18  1  0  0  0  0 
 19 24  1  0  0  0  0 
 16 15  1  0  0  0  0 
 15 14  1  0  0  0  0 
 12 37  1  0  0  0  0 
 43 44  1  0  0  0  0 
 37 38  1  0  0  0  0 
 11 10  1  0  0  0  0 
 38 56  1  0  0  0  0 
 10  9  1  0  0  0  0 
 38 57  2  0  0  0  0 
  6 22  2  0  0  0  0 
  7 31  1  1  0  0  0 
 20 19  1  0  0  0  0 
  3 28  1  1  0  0  0 
 44 58  1  0  0  0  0 
  9  8  2  0  0  0  0 
 44 59  2  0  0  0  0 
  8  7  1  0  0  0  0 
 18 45  1  0  0  0  0 
  7  6  1  0  0  0  0 
 45 46  1  0  0  0  0 
 22  9  1  0  0  0  0 
 46 60  1  0  0  0  0 
  2  1  1  0  0  0  0 
 46 61  2  0  0  0  0 
 13 39  1  0  0  0  0 
  2 26  1  6  0  0  0 
 21  4  1  0  0  0  0 
 26 25  1  0  0  0  0 
  4  3  1  0  0  0  0 
 25 62  2  0  0  0  0 
  3  2  1  0  0  0  0 
 25 63  1  0  0  0  0 
  1 63  1  6  0  0  0 
  1 21  1  1  0  0  0 
  2 27  1  1  0  0  0 
  4  5  2  0  0  0  0 
 20 64  1  1  0  0  0 
  5  6  1  0  0  0  0 
 20 47  1  6  0  0  0 
S  SKP  7 
ID	BMCCPPPC0003 
NAME	3,3',3'',3'''- (7S,8S,12S,13S,14R,15S) -2,7,12,18-Tetrakis (2-carboxyethyl) -3,8,17-tris (carboxymethyl) -15-hydroxy-8,13,15-trimethyl- 7,8,12,13,14,15,20,24-octahydroporphyrin-131,14-carbolactone 
CAS_RN	 151013-35-3 
FORMULA	C43H50N4O17 
EXACTMASS	894.317 
AVERAGEMASS	894.8738 
SMILES	[C@@](CC(O)=O)(C)(C6=1)C(=C(Cc(n2)c(c(CCC(O)=O)c2Cc(n3)c(c(CC(O)=O)c3[C@@](C)(O)[C@@]([C@]5(C)4)(NC(=C6)[C@@H](CCC(O)=O)5)OC(=O)C4)CCC(O)=O)CC(O)=O)N1)CCC(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C06406 
M  END