Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-15 15:03:53 UTC

Update Date

2021-09-14 14:59:42 UTC

HMDB ID

HMDB0006904

Secondary Accession Numbers

HMDB0006965
HMDB06904
HMDB06965

Metabolite Identification

Common Name

Cob(I)yrinate a,c diamide

Description

Cob(I)yrinate a,c diamide is an intermediate in vitamin B12 cofactor biosynthesis and adenosylcobalamin synthesis. It is a substrate for the enzyme Cob(I)yrinic acid a,c-diamide adenosyltransferase which is found in the mitochondria. The enzyme is responsible for the following 2 step reaction: ATP + cob(I)yrinic acid a,c-diamide = triphosphate + adenosylcob(III)yrinic acid a,c-diamide and then ATP + cobinamide = triphosphate + adenosylcobinamide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv0541 02231220562D          
 
 64 68  0  0  1  0            999 V2000
   19.2647  -19.5038    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   18.3868  -18.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3832  -20.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1816  -18.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1602  -20.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5697  -18.7974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5224  -17.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5697  -20.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5153  -21.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0067  -17.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0023  -18.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0139  -21.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9809  -20.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1986  -18.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7634  -19.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7910  -17.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2718  -17.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1951  -21.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7874  -21.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2718  -21.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7204  -17.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3305  -18.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3091  -19.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7311  -21.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3341  -21.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9889  -17.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1060  -17.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8017  -16.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2682  -16.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3887  -21.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7803  -22.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9615  -23.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2682  -22.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7168  -16.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5355  -15.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1583  -18.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8132  -22.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1298  -20.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6409  -21.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5393  -16.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -16.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996  -21.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595  -22.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4305  -16.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5615  -17.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5660  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6329  -16.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9139  -16.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1023  -15.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2897  -22.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6170  -22.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0560  -23.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4268  -15.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1440  -16.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3858  -17.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6445  -23.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3959  -14.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8232  -15.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3459  -24.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7624  -24.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7961  -16.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8033  -18.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9701  -24.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4009  -23.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  1  0  0  0
 14 27  1  6  0  0  0
 16 28  1  6  0  0  0
 17 29  1  0  0  0  0
 18 30  1  1  0  0  0
 19 31  1  6  0  0  0
 19 32  1  1  0  0  0
 20 33  1  0  0  0  0
 21 34  1  1  0  0  0
 21 35  1  6  0  0  0
 22 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 34 44  1  0  0  0  0
 36 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  2  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 42 51  2  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  2  0  0  0  0
 45 55  1  0  0  0  0
 46 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  2  0  0  0  0
 52 59  1  0  0  0  0
 52 60  2  0  0  0  0
 55 61  1  0  0  0  0
 55 62  2  0  0  0  0
 56 63  1  0  0  0  0
 56 64  2  0  0  0  0
  6  8  1  0  0  0  0
 10 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0006904
     RDKit          3D
Cob(I)yrinate a,c diamide
125129  0  0  0  0  0  0  0  0999 V2000
    1.5841    4.2212    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    3.0192   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    2.1642   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.8317   -0.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.2090   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -1.1853   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -2.1084   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -1.9640   -0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.7834    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -2.3126    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6144    2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.6655    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -1.4071    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7233   -1.7490    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -3.1979    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -3.9549    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -3.9429    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -4.6616    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.0418    0.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7443    0.9463    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    0.0571   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540   -0.4507   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930    0.3755    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102   -1.6505   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.4689   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0460    0.5698    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.4137   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.6919   -1.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    2.8194   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    3.7221   -0.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8914    4.8235   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    4.1831    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    5.0733    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    6.3729   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    6.6220   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    7.4684    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    2.7456   -1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4411    3.1711   -2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.3170   -3.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.3088   -3.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    2.7212   -5.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.9197   -0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -1.0859   -2.7144 Co  0  0  0  0  0  1  0  0  0  0  0  0
    1.3553   -3.9969   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8553   -5.2651    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -4.1515   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -5.2836   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -5.5769   -3.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -6.0123   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -3.4822    0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3857   -3.2599    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -4.4037    2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -5.1665    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -4.5614    3.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -6.5436    3.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.2984   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.8612   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    0.8648   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    2.2909   -0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0312    1.9021    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.9967    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    1.6348    2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    1.3136    3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    1.6717    3.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.4409    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    4.1088    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    5.1549    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -1.5155   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.9732    2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.2774    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -3.6575    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -2.0741    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -1.4454    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -1.1210    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -3.2489    3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -3.7349    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -4.6354   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    1.9344    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.5076    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.2959    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.5571   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    1.1219   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607   -0.0031    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    1.4045    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.0372    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    0.0630    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.5636    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.8922   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    5.1270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.7559   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    4.6889   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    4.6068    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    3.2718    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    5.3380    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    4.5382    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    7.2656    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    3.0253   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    3.2709   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    4.1676   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    3.2051   -5.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -5.3324    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -6.0128    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -5.7538   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -4.1494   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.2321   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.2739   -4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -6.0921   -3.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -3.9312   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -2.7907    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.3984    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -5.1418    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -4.0696    3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -7.1037    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    2.7459   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.0509   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.1419   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    0.6382   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -0.0144   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    1.6940   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    3.2810   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.6137    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.9156    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    3.0256    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2975    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.5137    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 25 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
  5 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 29  2  1  0
 59  3  1  0
 50  7  1  0
 42 12  1  0
 37 27  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  6 68  1  0
 11 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  6
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 23 83  1  0
 23 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 36 96  1  0
 37 97  1  1
 38 98  1  0
 38 99  1  0
 41100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 48106  1  0
 48107  1  0
 50108  1  6
 51109  1  0
 51110  1  0
 52111  1  0
 52112  1  0
 55113  1  0
 57114  1  0
 57115  1  0
 57116  1  0
 58117  1  0
 58118  1  0
 58119  1  0
 59120  1  6
 60121  1  0
 60122  1  0
 61123  1  0
 61124  1  0
 64125  1  0
M  END

 
  Mrv0541 02231220562D          
 
 64 68  0  0  1  0            999 V2000
   19.2647  -19.5038    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   18.3868  -18.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3832  -20.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1816  -18.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1602  -20.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5697  -18.7974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5224  -17.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5697  -20.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5153  -21.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0067  -17.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0023  -18.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0139  -21.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9809  -20.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1986  -18.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7634  -19.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7910  -17.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2718  -17.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1951  -21.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7874  -21.6233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2718  -21.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7204  -17.4700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3305  -18.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3091  -19.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7311  -21.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3341  -21.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9889  -17.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1060  -17.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8017  -16.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2682  -16.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3887  -21.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7803  -22.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9615  -23.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2682  -22.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7168  -16.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5355  -15.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1583  -18.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8132  -22.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1298  -20.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6409  -21.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5393  -16.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0952  -16.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996  -21.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595  -22.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4305  -16.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5615  -17.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5660  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6329  -16.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9139  -16.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1023  -15.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2897  -22.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6170  -22.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0560  -23.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4268  -15.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1440  -16.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3858  -17.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6445  -23.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3959  -14.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8232  -15.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3459  -24.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7624  -24.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7961  -16.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8033  -18.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9701  -24.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4009  -23.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  1  0  0  0
 14 27  1  6  0  0  0
 16 28  1  6  0  0  0
 17 29  1  0  0  0  0
 18 30  1  1  0  0  0
 19 31  1  6  0  0  0
 19 32  1  1  0  0  0
 20 33  1  0  0  0  0
 21 34  1  1  0  0  0
 21 35  1  6  0  0  0
 22 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 34 44  1  0  0  0  0
 36 45  1  0  0  0  0
 37 46  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  2  0  0  0  0
 41 49  1  0  0  0  0
 42 50  1  0  0  0  0
 42 51  2  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  2  0  0  0  0
 45 55  1  0  0  0  0
 46 56  1  0  0  0  0
 49 57  1  0  0  0  0
 49 58  2  0  0  0  0
 52 59  1  0  0  0  0
 52 60  2  0  0  0  0
 55 61  1  0  0  0  0
 55 62  2  0  0  0  0
 56 63  1  0  0  0  0
 56 64  2  0  0  0  0
  6  8  1  0  0  0  0
 10 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006904

> <DATABASE_NAME>
hmdb

> <SMILES>
[Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1

> <INCHI_KEY>
NKLHEMWEQJCPPF-YYYLUSCNSA-M

> <FORMULA>
C45H61CoN6O12

> <MOLECULAR_WEIGHT>
936.932

> <EXACT_MASS>
936.36794664

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
94.22206713115187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-3.6381664588784335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2759537125817273

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0173784174668805

> <JCHEM_PKA_STRONGEST_BASIC>
8.852637170371205

> <JCHEM_POLAR_SURFACE_AREA>
313

> <JCHEM_REFRACTIVITY>
228.4895000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006904
     RDKit          3D
Cob(I)yrinate a,c diamide
125129  0  0  0  0  0  0  0  0999 V2000
    1.5841    4.2212    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    3.0192   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    2.1642   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.8317   -0.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.2090   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -1.1853   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -2.1084   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -1.9640   -0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.7834    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -2.3126    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6144    2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.6655    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -1.4071    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7233   -1.7490    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -3.1979    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -3.9549    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -3.9429    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -4.6616    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.0418    0.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7443    0.9463    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    0.0571   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540   -0.4507   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930    0.3755    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102   -1.6505   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.4689   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0460    0.5698    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.4137   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.6919   -1.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    2.8194   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    3.7221   -0.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8914    4.8235   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    4.1831    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    5.0733    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    6.3729   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    6.6220   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    7.4684    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    2.7456   -1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4411    3.1711   -2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.3170   -3.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.3088   -3.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    2.7212   -5.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.9197   -0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -1.0859   -2.7144 Co  0  0  0  0  0  1  0  0  0  0  0  0
    1.3553   -3.9969   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8553   -5.2651    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -4.1515   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -5.2836   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -5.5769   -3.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -6.0123   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -3.4822    0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3857   -3.2599    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -4.4037    2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -5.1665    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -4.5614    3.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -6.5436    3.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.2984   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.8612   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    0.8648   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    2.2909   -0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0312    1.9021    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.9967    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    1.6348    2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    1.3136    3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    1.6717    3.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.4409    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    4.1088    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    5.1549    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -1.5155   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.9732    2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.2774    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -3.6575    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -2.0741    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -1.4454    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -1.1210    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -3.2489    3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -3.7349    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -4.6354   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    1.9344    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.5076    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.2959    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.5571   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    1.1219   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607   -0.0031    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    1.4045    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.0372    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    0.0630    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.5636    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.8922   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    5.1270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.7559   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    4.6889   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    4.6068    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    3.2718    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    5.3380    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    4.5382    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    7.2656    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    3.0253   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    3.2709   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    4.1676   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    3.2051   -5.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -5.3324    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -6.0128    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -5.7538   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -4.1494   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.2321   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.2739   -4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -6.0921   -3.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -3.9312   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -2.7907    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.3984    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -5.1418    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -4.0696    3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -7.1037    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    2.7459   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.0509   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.1419   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    0.6382   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -0.0144   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    1.6940   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    3.2810   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.6137    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.9156    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    3.0256    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2975    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.5137    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 25 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
  5 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 29  2  1  0
 59  3  1  0
 50  7  1  0
 42 12  1  0
 37 27  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  6 68  1  0
 11 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  6
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 23 83  1  0
 23 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 36 96  1  0
 37 97  1  1
 38 98  1  0
 38 99  1  0
 41100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 48106  1  0
 48107  1  0
 50108  1  6
 51109  1  0
 51110  1  0
 52111  1  0
 52112  1  0
 55113  1  0
 57114  1  0
 57115  1  0
 57116  1  0
 58117  1  0
 58118  1  0
 58119  1  0
 59120  1  6
 60121  1  0
 60122  1  0
 61123  1  0
 61124  1  0
 64125  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Co   UNK     0      35.961 -36.407   0.000  0.00  0.00          Co+0
HETATM    2  N   UNK     0      34.322 -34.842   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      34.315 -38.132   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      37.672 -34.889   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      37.632 -38.092   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      32.797 -35.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.575 -33.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.797 -37.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.562 -39.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.346 -33.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.204 -35.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.359 -39.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.164 -37.892   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.104 -33.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.292 -35.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.210 -32.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.974 -32.811   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.098 -39.284   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.203 -40.363   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.974 -40.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.678 -32.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.817 -33.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.777 -36.460   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.698 -40.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.824 -39.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.846 -33.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.931 -32.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.230 -31.086   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.967 -31.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.592 -39.537   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.190 -41.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.395 -44.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.967 -41.729   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.671 -31.059   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.466 -29.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.362 -33.616   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.851 -41.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.309 -38.878   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.396 -40.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.007 -31.551   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.911 -30.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.053 -40.976   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.844 -42.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.004 -30.280   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.115 -32.284   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.257 -42.502   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      27.315 -31.065   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      29.706 -30.392   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      31.924 -28.761   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      28.541 -41.223   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      31.018 -42.149   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      31.838 -44.213   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      39.997 -28.741   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      41.335 -31.052   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      43.653 -32.271   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.403 -44.027   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      30.606 -27.988   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      33.270 -28.008   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      30.512 -44.979   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      33.156 -44.993   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      44.419 -30.939   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      44.433 -33.610   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      39.144 -44.913   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      41.815 -44.666   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6    7                                                  
CONECT    3    8    9                                                       
CONECT    4   10   11                                                       
CONECT    5   12   13                                                       
CONECT    6    2   14   15    8                                             
CONECT    7    2   16   17                                                  
CONECT    8    3   18    6                                                  
CONECT    9    3   19   20                                                  
CONECT   10    4   21   17                                                  
CONECT   11    4   22   23                                                  
CONECT   12    5   24   20                                                  
CONECT   13    5   25   23                                                  
CONECT   14    6   26   27   16                                             
CONECT   15    6                                                            
CONECT   16    7   28   14                                                  
CONECT   17    7   29   10                                                  
CONECT   18    8   30   19                                                  
CONECT   19    9   31   32   18                                             
CONECT   20    9   33   12                                                  
CONECT   21   10   34   35   22                                             
CONECT   22   11   36   21                                                  
CONECT   23   11   13                                                       
CONECT   24   12   37   25                                                  
CONECT   25   13   38   39   24                                             
CONECT   26   14   40                                                       
CONECT   27   14                                                            
CONECT   28   16   41                                                       
CONECT   29   17                                                            
CONECT   30   18   42                                                       
CONECT   31   19   43                                                       
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21   44                                                       
CONECT   35   21                                                            
CONECT   36   22   45                                                       
CONECT   37   24   46                                                       
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40   26   47   48                                                  
CONECT   41   28   49                                                       
CONECT   42   30   50   51                                                  
CONECT   43   31   52                                                       
CONECT   44   34   53   54                                                  
CONECT   45   36   55                                                       
CONECT   46   37   56                                                       
CONECT   47   40                                                            
CONECT   48   40                                                            
CONECT   49   41   57   58                                                  
CONECT   50   42                                                            
CONECT   51   42                                                            
CONECT   52   43   59   60                                                  
CONECT   53   44                                                            
CONECT   54   44                                                            
CONECT   55   45   61   62                                                  
CONECT   56   46   63   64                                                  
CONECT   57   49                                                            
CONECT   58   49                                                            
CONECT   59   52                                                            
CONECT   60   52                                                            
CONECT   61   55                                                            
CONECT   62   55                                                            
CONECT   63   56                                                            
CONECT   64   56                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

COMPND    HMDB0006904
HETATM    1  C1  UNL     1       1.584   4.221   0.532  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.262   3.019  -0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.207   2.164  -0.501  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.952   0.832  -0.951  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.069   0.209  -1.052  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.337  -1.185  -0.812  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.486  -2.108  -0.478  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.124  -1.964  -0.735  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.519  -2.783   0.151  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.650  -2.313   0.873  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.557  -2.614   2.333  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.694  -1.665   0.369  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.097  -1.407   0.833  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.723  -1.749   2.058  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.904  -3.198   2.444  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.729  -3.955   1.469  1.00  0.00           C  
HETATM   17  O1  UNL     1      -5.978  -3.943   1.635  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.206  -4.662   0.403  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.331   0.042   0.333  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.744   0.946   1.452  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.461   0.057  -0.665  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.754  -0.451  -0.141  1.00  0.00           C  
HETATM   23  N3  UNL     1      -6.593   0.375   0.651  1.00  0.00           N  
HETATM   24  O3  UNL     1      -6.110  -1.650  -0.412  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.022   0.469  -0.256  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.046   0.570   0.908  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.822   1.414  -1.286  1.00  0.00           C  
HETATM   28  N4  UNL     1      -0.360   1.692  -1.331  1.00  0.00           N  
HETATM   29  C22 UNL     1      -0.105   2.819  -0.795  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.312   3.722  -0.868  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.891   4.823  -1.776  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.801   4.183   0.450  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.985   5.073   0.490  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.887   6.373  -0.188  1.00  0.00           C  
HETATM   35  O4  UNL     1      -3.355   6.622  -1.326  1.00  0.00           O  
HETATM   36  O5  UNL     1      -2.235   7.468   0.424  1.00  0.00           O  
HETATM   37  C28 UNL     1      -2.355   2.746  -1.475  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.441   3.171  -2.926  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.250   2.317  -3.802  1.00  0.00           C  
HETATM   40  O6  UNL     1      -3.859   1.309  -3.481  1.00  0.00           O  
HETATM   41  O7  UNL     1      -3.322   2.721  -5.164  1.00  0.00           O  
HETATM   42  N5  UNL     1      -1.643  -0.920  -0.804  1.00  0.00           N  
HETATM   43 CO1  UNL     1      -1.367  -1.086  -2.714  1.00  0.00          CO  
HETATM   44  C31 UNL     1       1.355  -3.997  -0.004  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.855  -5.265   0.469  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.324  -4.152  -1.596  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.111  -5.284  -2.042  1.00  0.00           C  
HETATM   48  N6  UNL     1       2.110  -5.577  -3.434  1.00  0.00           N  
HETATM   49  O8  UNL     1       2.785  -6.012  -1.285  1.00  0.00           O  
HETATM   50  C35 UNL     1       2.690  -3.482   0.220  1.00  0.00           C  
HETATM   51  C36 UNL     1       3.386  -3.260   1.472  1.00  0.00           C  
HETATM   52  C37 UNL     1       3.740  -4.404   2.340  1.00  0.00           C  
HETATM   53  C38 UNL     1       2.719  -5.166   3.016  1.00  0.00           C  
HETATM   54  O9  UNL     1       1.725  -4.561   3.488  1.00  0.00           O  
HETATM   55  O10 UNL     1       2.726  -6.544   3.201  1.00  0.00           O  
HETATM   56  C39 UNL     1       4.034   1.298  -1.471  1.00  0.00           C  
HETATM   57  C40 UNL     1       3.396   1.861  -2.755  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.401   0.865  -1.712  1.00  0.00           C  
HETATM   59  C42 UNL     1       3.733   2.291  -0.395  1.00  0.00           C  
HETATM   60  C43 UNL     1       4.031   1.902   1.002  1.00  0.00           C  
HETATM   61  C44 UNL     1       5.496   1.997   1.308  1.00  0.00           C  
HETATM   62  C45 UNL     1       5.769   1.635   2.740  1.00  0.00           C  
HETATM   63  O11 UNL     1       4.818   1.314   3.483  1.00  0.00           O  
HETATM   64  O12 UNL     1       7.074   1.672   3.178  1.00  0.00           O  
HETATM   65  H1  UNL     1       2.697   4.441   0.453  1.00  0.00           H  
HETATM   66  H2  UNL     1       1.361   4.109   1.602  1.00  0.00           H  
HETATM   67  H3  UNL     1       1.122   5.155   0.155  1.00  0.00           H  
HETATM   68  H4  UNL     1       4.392  -1.516  -0.923  1.00  0.00           H  
HETATM   69  H5  UNL     1      -1.315  -1.973   2.883  1.00  0.00           H  
HETATM   70  H6  UNL     1       0.376  -2.277   2.820  1.00  0.00           H  
HETATM   71  H7  UNL     1      -0.643  -3.658   2.601  1.00  0.00           H  
HETATM   72  H8  UNL     1      -3.739  -2.074   0.104  1.00  0.00           H  
HETATM   73  H9  UNL     1      -4.827  -1.445   1.935  1.00  0.00           H  
HETATM   74  H10 UNL     1      -3.499  -1.121   2.964  1.00  0.00           H  
HETATM   75  H11 UNL     1      -4.418  -3.249   3.450  1.00  0.00           H  
HETATM   76  H12 UNL     1      -2.977  -3.735   2.559  1.00  0.00           H  
HETATM   77  H13 UNL     1      -4.747  -4.635  -0.471  1.00  0.00           H  
HETATM   78  H14 UNL     1      -4.140   1.934   1.044  1.00  0.00           H  
HETATM   79  H15 UNL     1      -4.489   0.508   2.152  1.00  0.00           H  
HETATM   80  H16 UNL     1      -2.935   1.296   2.120  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.180  -0.557  -1.530  1.00  0.00           H  
HETATM   82  H18 UNL     1      -4.719   1.122  -0.952  1.00  0.00           H  
HETATM   83  H19 UNL     1      -7.261  -0.003   1.324  1.00  0.00           H  
HETATM   84  H20 UNL     1      -6.516   1.405   0.532  1.00  0.00           H  
HETATM   85  H21 UNL     1      -0.117   0.037   0.621  1.00  0.00           H  
HETATM   86  H22 UNL     1      -1.456   0.063   1.813  1.00  0.00           H  
HETATM   87  H23 UNL     1      -0.722   1.564   1.181  1.00  0.00           H  
HETATM   88  H24 UNL     1      -1.954   0.892  -2.305  1.00  0.00           H  
HETATM   89  H25 UNL     1      -1.535   5.127  -2.586  1.00  0.00           H  
HETATM   90  H26 UNL     1      -0.766   5.756  -1.140  1.00  0.00           H  
HETATM   91  H27 UNL     1       0.187   4.689  -2.152  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.980   4.607   1.103  1.00  0.00           H  
HETATM   93  H29 UNL     1      -2.115   3.272   1.053  1.00  0.00           H  
HETATM   94  H30 UNL     1      -3.208   5.338   1.576  1.00  0.00           H  
HETATM   95  H31 UNL     1      -3.923   4.538   0.184  1.00  0.00           H  
HETATM   96  H32 UNL     1      -1.474   7.266   1.071  1.00  0.00           H  
HETATM   97  H33 UNL     1      -3.314   3.025  -1.022  1.00  0.00           H  
HETATM   98  H34 UNL     1      -1.442   3.271  -3.407  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.014   4.168  -2.971  1.00  0.00           H  
HETATM  100  H36 UNL     1      -4.209   3.205  -5.363  1.00  0.00           H  
HETATM  101  H37 UNL     1       0.291  -5.332   1.412  1.00  0.00           H  
HETATM  102  H38 UNL     1       1.665  -6.013   0.586  1.00  0.00           H  
HETATM  103  H39 UNL     1       0.221  -5.754  -0.360  1.00  0.00           H  
HETATM  104  H40 UNL     1       0.261  -4.149  -1.855  1.00  0.00           H  
HETATM  105  H41 UNL     1       1.789  -3.232  -2.002  1.00  0.00           H  
HETATM  106  H42 UNL     1       2.897  -5.274  -4.025  1.00  0.00           H  
HETATM  107  H43 UNL     1       1.317  -6.092  -3.837  1.00  0.00           H  
HETATM  108  H44 UNL     1       3.465  -3.931  -0.504  1.00  0.00           H  
HETATM  109  H45 UNL     1       4.401  -2.791   1.191  1.00  0.00           H  
HETATM  110  H46 UNL     1       2.952  -2.398   2.083  1.00  0.00           H  
HETATM  111  H47 UNL     1       4.316  -5.142   1.696  1.00  0.00           H  
HETATM  112  H48 UNL     1       4.538  -4.070   3.079  1.00  0.00           H  
HETATM  113  H49 UNL     1       3.299  -7.104   2.560  1.00  0.00           H  
HETATM  114  H50 UNL     1       3.919   2.746  -3.117  1.00  0.00           H  
HETATM  115  H51 UNL     1       3.320   1.051  -3.520  1.00  0.00           H  
HETATM  116  H52 UNL     1       2.364   2.142  -2.487  1.00  0.00           H  
HETATM  117  H53 UNL     1       5.510   0.638  -2.832  1.00  0.00           H  
HETATM  118  H54 UNL     1       5.780  -0.014  -1.156  1.00  0.00           H  
HETATM  119  H55 UNL     1       6.118   1.694  -1.556  1.00  0.00           H  
HETATM  120  H56 UNL     1       4.069   3.281  -0.678  1.00  0.00           H  
HETATM  121  H57 UNL     1       3.529   2.614   1.722  1.00  0.00           H  
HETATM  122  H58 UNL     1       3.603   0.916   1.291  1.00  0.00           H  
HETATM  123  H59 UNL     1       5.884   3.026   1.093  1.00  0.00           H  
HETATM  124  H60 UNL     1       6.122   1.298   0.728  1.00  0.00           H  
HETATM  125  H61 UNL     1       7.643   2.514   3.189  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    3   29
CONECT    3    4   59
CONECT    4    5    5
CONECT    5    6   56
CONECT    6    7    7   68
CONECT    7    8   50
CONECT    8    9    9
CONECT    9   10   44
CONECT   10   11   12   12
CONECT   11   69   70   71
CONECT   12   13   42
CONECT   13   14   19   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   17   18
CONECT   18   77
CONECT   19   20   21   25
CONECT   20   78   79   80
CONECT   21   22   81   82
CONECT   22   23   24   24
CONECT   23   83   84
CONECT   25   26   27   42
CONECT   26   85   86   87
CONECT   27   28   37   88
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   32   37
CONECT   31   89   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   35   36
CONECT   36   96
CONECT   37   38   97
CONECT   38   39   98   99
CONECT   39   40   40   41
CONECT   41  100
CONECT   42   43
CONECT   44   45   46   50
CONECT   45  101  102  103
CONECT   46   47  104  105
CONECT   47   48   49   49
CONECT   48  106  107
CONECT   50   51  108
CONECT   51   52  109  110
CONECT   52   53  111  112
CONECT   53   54   54   55
CONECT   55  113
CONECT   56   57   58   59
CONECT   57  114  115  116
CONECT   58  117  118  119
CONECT   59   60  120
CONECT   60   61  121  122
CONECT   61   62  123  124
CONECT   62   63   63   64
CONECT   64  125
END

HMDB0006904
     RDKit          3D
Cob(I)yrinate a,c diamide
125129  0  0  0  0  0  0  0  0999 V2000
    1.5841    4.2212    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    3.0192   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    2.1642   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    0.8317   -0.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.2090   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -1.1853   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -2.1084   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -1.9640   -0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.7834    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -2.3126    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6144    2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.6655    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -1.4071    0.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7233   -1.7490    2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -3.1979    2.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -3.9549    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -3.9429    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -4.6616    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    0.0418    0.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7443    0.9463    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    0.0571   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540   -0.4507   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930    0.3755    0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102   -1.6505   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.4689   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0460    0.5698    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    1.4137   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.6919   -1.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    2.8194   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    3.7221   -0.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8914    4.8235   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    4.1831    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846    5.0733    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    6.3729   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    6.6220   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    7.4684    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    2.7456   -1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4411    3.1711   -2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    2.3170   -3.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    1.3088   -3.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    2.7212   -5.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.9197   -0.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -1.0859   -2.7144 Co  0  0  0  0  0  1  0  0  0  0  0  0
    1.3553   -3.9969   -0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8553   -5.2651    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -4.1515   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -5.2836   -2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -5.5769   -3.4345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -6.0123   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -3.4822    0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3857   -3.2599    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -4.4037    2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -5.1665    3.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -4.5614    3.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -6.5436    3.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.2984   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.8612   -2.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    0.8648   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    2.2909   -0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0312    1.9021    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    1.9967    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    1.6348    2.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    1.3136    3.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    1.6717    3.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.4409    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    4.1088    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    5.1549    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -1.5155   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.9732    2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.2774    2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -3.6575    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -2.0741    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -1.4454    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -1.1210    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -3.2489    3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -3.7349    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -4.6354   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    1.9344    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    0.5076    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.2959    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.5571   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    1.1219   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2607   -0.0031    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    1.4045    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.0372    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    0.0630    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.5636    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.8922   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    5.1270   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.7559   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    4.6889   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    4.6068    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    3.2718    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    5.3380    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    4.5382    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    7.2656    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    3.0253   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    3.2709   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140    4.1676   -2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    3.2051   -5.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -5.3324    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -6.0128    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -5.7538   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -4.1494   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -3.2321   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.2739   -4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -6.0921   -3.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -3.9312   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -2.7907    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -2.3984    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -5.1418    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -4.0696    3.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -7.1037    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    2.7459   -3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.0509   -3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.1419   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    0.6382   -2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -0.0144   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    1.6940   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    3.2810   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    2.6137    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.9156    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    3.0256    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2975    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.5137    3.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 25 42  1  0
 42 43  1  0
  9 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
  5 56  1  0
 56 57  1  0
 56 58  1  0
 56 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 29  2  1  0
 59  3  1  0
 50  7  1  0
 42 12  1  0
 37 27  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  6 68  1  0
 11 69  1  0
 11 70  1  0
 11 71  1  0
 13 72  1  6
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 23 83  1  0
 23 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 36 96  1  0
 37 97  1  1
 38 98  1  0
 38 99  1  0
 41100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 48106  1  0
 48107  1  0
 50108  1  6
 51109  1  0
 51110  1  0
 52111  1  0
 52112  1  0
 55113  1  0
 57114  1  0
 57115  1  0
 57116  1  0
 58117  1  0
 58118  1  0
 58119  1  0
 59120  1  6
 60121  1  0
 60122  1  0
 61123  1  0
 61124  1  0
 64125  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cob(I)yrinate diamide	Kegg
Cob(I)yrinic acid a,c-diamide	Kegg
Cob(I)yrinic acid diamide	Generator
Cob(I)yrinate a,c-diamide	Generator
Cob(I)yrinic acid a,c diamide	Generator

Chemical Formula

C₄₅H₆₁CoN₆O₁₂

Average Molecular Weight

936.932

Monoisotopic Molecular Weight

936.36794664

IUPAC Name

[(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt

Traditional Name

CAS Registry Number

Not Available

SMILES

[Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O

InChI Identifier

InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1

InChI Key

NKLHEMWEQJCPPF-YYYLUSCNSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Metallotetrapyrrole skeleton
Pentacarboxylic acid or derivatives
Fatty amide
Fatty acyl
Pyrrolidine
Pyrroline
Carboxamide group
Ketimine
Primary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organic transition metal salt
Organic metal salt
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Imine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organic salt
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	1.01	ALOGPS
logP	-3.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	313 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	228.49 m³·mol⁻¹	ChemAxon
Polarizability	94.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	282.9	32859911
AllCCS	[M+H-H2O]+	282.8	32859911
AllCCS	[M+NH4]+	282.9	32859911
AllCCS	[M+Na]+	282.9	32859911
AllCCS	[M-H]-	264.4	32859911
AllCCS	[M+Na-2H]-	270.5	32859911
AllCCS	[M+HCOO]-	277.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	193.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3088.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	141.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	140.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	465.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	592.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	248.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1104.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	607.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1857.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	243.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	234.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 10V, Positive-QTOF	splash10-00mo-0000000094-3d6e4ce7f8817f98cd4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 20V, Positive-QTOF	splash10-00tf-0000000092-38588470e15aa828745c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 40V, Positive-QTOF	splash10-0f7k-0000000090-c323c3865a18a80f498b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 10V, Negative-QTOF	splash10-000f-0000000096-722a9c0c2d8af90c6ce7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 20V, Negative-QTOF	splash10-00dj-0000000091-496e6ce7a3b7dd183ef4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 40V, Negative-QTOF	splash10-006y-4000000090-fe5170e3906f83771081	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 10V, Negative-QTOF	splash10-000i-0000000009-40a9ddf2a8a42c740943	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 20V, Negative-QTOF	splash10-00ku-1000000193-a58d27de536d92012d5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 40V, Negative-QTOF	splash10-014j-0000000191-4a95123c692454052509	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 10V, Positive-QTOF	splash10-0hg9-0000000039-719e3f3aa129c1bd48c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 20V, Positive-QTOF	splash10-0wmi-0000000093-e9b89c379897d4d94bcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cob(I)yrinate a,c diamide 40V, Positive-QTOF	splash10-0aor-5000000190-d4444dc338b35e0bd39a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024151

KNApSAcK ID

Not Available

Chemspider ID

59651626

KEGG Compound ID

C06505

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

28531

Food Biomarker Ontology

Not Available

VMH ID

CO1DAM

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial

General function:: Involved in ATP binding
Specific function:: Not Available
Gene Name:: MMAB
Uniprot ID:: Q96EY8
Molecular weight:: 27387.975

Reactions

Adenosine triphosphate + Cob(I)yrinate a,c diamide → Triphosphate + adenosylcob(III)yrinic acid a,c-diamide	details
Cob(I)yrinate a,c diamide + Adenosine triphosphate → Adenosyl cobyrinic acid a,c diamide + Triphosphate	details

Showing metabocard for Cob(I)yrinate a,c diamide (HMDB0006904)

MOL for HMDB0006904 (Cob(I)yrinate a,c diamide)

3D MOL for HMDB0006904 (Cob(I)yrinate a,c diamide)

3D SDF for HMDB0006904 (Cob(I)yrinate a,c diamide)

3D-SDF for HMDB0006904 (Cob(I)yrinate a,c diamide)

PDB for HMDB0006904 (Cob(I)yrinate a,c diamide)

3D PDB for HMDB0006904 (Cob(I)yrinate a,c diamide)

SMILES for HMDB0006904 (Cob(I)yrinate a,c diamide)

INCHI for HMDB0006904 (Cob(I)yrinate a,c diamide)

Structure for HMDB0006904 (Cob(I)yrinate a,c diamide)

3D Structure for HMDB0006904 (Cob(I)yrinate a,c diamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions