NP-MRD: Showing NP-Card for Cob(I)alamin (NP0086537)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-05-11 16:23:41 UTC

Updated at

2022-05-11 16:23:41 UTC

NP-MRD ID

NP0086537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cob(I)alamin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305112218232D          

 91102  0  0  0  0            999 V2000
    9.8740   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -0.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.9985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714    2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939    3.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    4.3054    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    6.9217    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    5.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    4.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    5.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0875    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191    4.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901    2.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4602    1.7206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3526    1.8297    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0915    1.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8560    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    6.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019    6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    7.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    7.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    6.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    6.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    4.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022    4.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    6.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    5.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    6.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569    1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    5.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    6.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    5.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    6.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    6.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    7.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    8.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    9.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    6.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623    7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    7.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    9.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    9.3824    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 43 49  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 35 57  1  0  0  0  0
 51 57  1  0  0  0  0
 33 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 60 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 66 72  1  0  0  0  0
 16 72  1  0  0  0  0
 58 72  1  0  0  0  0
 72 73  1  0  0  0  0
 59 74  2  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 33 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 31 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 80 86  1  0  0  0  0
 76 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
M  CHG  2  33   1  46  -1
M  RAD  4  17   2  32   2  35   2  77   2
M  END


  Mrv1652305112218232D          

 91102  0  0  0  0            999 V2000
    9.8740   -0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -0.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.9985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7714    2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939    3.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    4.3054    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    6.9217    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    5.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    4.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    5.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0875    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191    4.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901    2.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4602    1.7206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3526    1.8297    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0915    1.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8560    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    6.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019    6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    7.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    8.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    7.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    6.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    6.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    4.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022    4.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1797    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    6.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    5.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    6.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398    3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569    1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    1.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    5.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435    6.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735    5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    5.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847    6.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    6.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    7.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    8.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    8.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    9.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    6.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623    7.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369    7.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    9.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    9.3824    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 43 49  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 35 57  1  0  0  0  0
 51 57  1  0  0  0  0
 33 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 60 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 66 72  1  0  0  0  0
 16 72  1  0  0  0  0
 58 72  1  0  0  0  0
 72 73  1  0  0  0  0
 59 74  2  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 33 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 31 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 80 86  1  0  0  0  0
 76 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
M  CHG  2  33   1  46  -1
M  RAD  4  17   2  32   2  35   2  77   2
M  END
> <DATABASE_ID>
NP0086537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CNC(=O)CCC2(C)C(CC(N)=O)C3[N]4=C2C(C)=C2C(CCC(N)=O)C(C)(C)C5=[N]2[Co+]42(C[N]4=CN(C6OC(CO)C(OP([O-])(=O)O1)C6O)C1=CC(C)=CC=C41)N1C(C(CCC(N)=O)C(C)(CC(N)=O)C31C)=C(C)C1=[N]2C(=C5)C(CCC(N)=O)C1(C)CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H89N13O14P.Co/c1-30-12-16-39-40(22-30)75(29-74(39)11)57-52(84)53(41(28-76)87-57)89-90(85,86)88-31(2)27-69-49(83)20-21-59(7)37(23-46(66)80)56-62(10)61(9,26-48(68)82)36(15-19-45(65)79)51(73-62)33(4)55-60(8,25-47(67)81)34(13-17-43(63)77)38(70-55)24-42-58(5,6)35(14-18-44(64)78)50(71-42)32(3)54(59)72-56;/h12,16,22,24,29,31,34-37,41,52-53,56-57,76,84H,11,13-15,17-21,23,25-28H2,1-10H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q-1;+2/p-1/b51-33-;

> <INCHI_KEY>
VLNFUJOOAMPZGU-MVXNRGINSA-M

> <FORMULA>
C62H88CoN13O14P

> <MOLECULAR_WEIGHT>
1329.37

> <EXACT_MASS>
1328.564326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
136.1892684512443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.81

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_POLAR_SURFACE_AREA>
479.2399999999999

> <JCHEM_REFRACTIVITY>
348.1382000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-22         0                                  
HETATM    1  C   UNK     0      18.431  -0.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.654   0.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.223   0.094   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      14.671  -0.112   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      13.114   0.106   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.379  -1.418   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.689   0.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.801   2.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.998   3.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.368   3.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.521   3.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.600   2.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.077   1.589   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.748   1.864   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      14.044   0.487   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.640   5.409   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.375   6.271   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.384   5.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.936   5.226   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.994   3.631   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.516   6.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.962   6.857   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.425   6.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.795   5.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.836   4.384   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.157   2.809   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       1.238   4.507   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.844   8.382   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.989   9.787   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.187   8.370   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.306   8.912   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.517   7.895   0.000  0.00  0.00           N+0
HETATM   33 Co   UNK     0      11.302   8.037   0.000  0.00  0.00          Co+1
HETATM   34  C   UNK     0      12.921   9.138   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      14.765   9.926   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      16.231   9.211   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.697  10.166   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.632   8.760   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.194   8.886   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.849   7.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.563   7.387   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      23.929   8.261   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.734   6.366   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.768   4.769   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      19.526   3.212   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      21.191   3.415   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      20.704   2.005   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.799   1.813   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.398   7.187   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.564   5.756   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.988  11.481   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.550  12.988   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.895  14.147   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.404  15.702   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.355  14.093   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.633  12.733   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.449  11.427   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      12.963   7.778   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      14.142   8.742   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.477   7.820   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.991   8.923   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.135  10.636   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.865  11.382   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      20.139  10.382   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      19.977  12.586   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      15.206   6.334   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.688   6.488   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      15.457   4.711   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.973   3.221   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      17.194   3.880   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0      17.072   2.237   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      13.679   6.391   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.596   5.325   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.652  10.357   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.268  11.740   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.271  10.914   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      11.163   9.804   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0       9.929  10.822   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.517  10.362   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.238  12.349   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.679  13.045   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       7.188  13.857   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       6.352  15.318   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0       4.836  15.837   0.000  0.00  0.00           N+0
HETATM   85  O   UNK     0       6.526  16.955   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      11.765  12.411   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      12.436  13.863   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      11.456  14.268   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      10.948  15.949   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0       9.744  16.986   0.000  0.00  0.00           N+0
HETATM   91  O   UNK     0      11.429  17.514   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   18                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   72                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   79                                                  
CONECT   32   31   21   33                                                  
CONECT   33   32   17   34   58                                             
CONECT   33   77                                        
CONECT   34   33   35                                                       
CONECT   35   34   36   57                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   51                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    2                                                       
CONECT   49   43   38   50                                                  
CONECT   50   49                                                            
CONECT   51   37   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   35   51                                                  
CONECT   58   33   59   72                                                  
CONECT   59   58   60   74                                                  
CONECT   60   59   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   60   67   68   72                                             
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   66   16   58   73                                             
CONECT   73   72                                                            
CONECT   74   59   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   86                                                  
CONECT   77   76   33   78                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   31                                                       
CONECT   80   78   81   86                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   80   76   87   88                                             
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  204    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₈₈CoN₁₃O₁₄P

Average Mass

1329.3700 Da

Monoisotopic Mass

1328.56433 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CNC(=O)CCC2(C)C(CC(N)=O)C3[N]4=C2C(C)=C2C(CCC(N)=O)C(C)(C)C5=[N]2[Co+]42(C[N]4=CN(C6OC(CO)C(OP([O-])(=O)O1)C6O)C1=CC(C)=CC=C41)N1C(C(CCC(N)=O)C(C)(CC(N)=O)C31C)=C(C)C1=[N]2C(=C5)C(CCC(N)=O)C1(C)CC(N)=O

InChI Identifier

InChI=1S/C62H89N13O14P.Co/c1-30-12-16-39-40(22-30)75(29-74(39)11)57-52(84)53(41(28-76)87-57)89-90(85,86)88-31(2)27-69-49(83)20-21-59(7)37(23-46(66)80)56-62(10)61(9,26-48(68)82)36(15-19-45(65)79)51(73-62)33(4)55-60(8,25-47(67)81)34(13-17-43(63)77)38(70-55)24-42-58(5,6)35(14-18-44(64)78)50(71-42)32(3)54(59)72-56;/h12,16,22,24,29,31,34-37,41,52-53,56-57,76,84H,11,13-15,17-21,23,25-28H2,1-10H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/q-1;+2/p-1/b51-33-;

InChI Key

VLNFUJOOAMPZGU-MVXNRGINSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.81	ALOGPS
logS	-5	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	479.24 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	348.14 m³·mol⁻¹	ChemAxon
Polarizability	136.19 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Cob(I)alamin (NP0086537)

MOL for NP0086537 (Cob(I)alamin)

3D MOL for NP0086537 (Cob(I)alamin)

3D SDF for NP0086537 (Cob(I)alamin)

3D-SDF for NP0086537 (Cob(I)alamin)

PDB for NP0086537 (Cob(I)alamin)

3D PDB for NP0086537 (Cob(I)alamin)

SMILES for NP0086537 (Cob(I)alamin)

INCHI for NP0086537 (Cob(I)alamin)

Structure for NP0086537 (Cob(I)alamin)

3D Structure for NP0086537 (Cob(I)alamin)