NP-MRD: Showing NP-Card for Adenosylcobalamin (NP0086866)

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Record Information

Version

2.0

Created at

2022-05-11 16:33:12 UTC

Updated at

2022-05-11 16:33:12 UTC

NP-MRD ID

NP0086866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenosylcobalamin

Description

Adenosylcobalamin belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. Inborn errors of vitamin B12 metabolism are autosomal recessive disorders and have been classified into nine distinct complementation classes. Methylmalonyl-CoA mutase catalyzes the conversion of L-methylmalonyl-CoA to succinyl-CoA and uses adenosylcobalamin (AdoCbl) as a cofactor. Adenosylcobalamin is possibly neutral. A cobalamin (cbl) derivative in which the substituent is deoxyadenosyl. Cbl must be transported into mitochondria, reduced and adenosylated before it can be utilized by MCM. In humans, adenosylcobalamin is involved in the metabolic disorder called the 2-methyl-3-hydroxybutyryl-coa dehydrogenase deficiency pathway. Disorders affecting adenosylcobalamin cause methylmalonic acidemia and metabolic acidosis.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251204052D          

122136  0  0  1  0            999 V2000
    2.8276   -2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -1.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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 11 16  1  0  0  0  0
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  9 18  1  0  0  0  0
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107109  2  0  0  0  0
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 11111  1  1  0  0  0
 40112  1  6  0  0  0
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 73119  1  6  0  0  0
 79120  1  6  0  0  0
 95121  1  6  0  0  0
104122  1  6  0  0  0
M  CHG  2  46   1  76  -1
M  RAD  4  22   2  26   2  31   2  65   2
M  END


  Mrv0541 02251204052D          

122136  0  0  1  0            999 V2000
    2.8276   -2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -1.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3152   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4869    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.6214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2577    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  46   1  76  -1
M  RAD  4  22   2  26   2  31   2  65   2
M  END
> <DATABASE_ID>
NP0086866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1(C)(C)[C@]([H])(CCC(N)=O)C2=[N]3[Co+]456([N]7=CN([C@]8(O[C@]([H])(CO)[C@@](OP(O[C@@](C)([H])CNC(=O)CC[C@]9(C)[C@@](C([C@@]%10([N]4=C(C(=C4[C@](C)([C@]([H])(CCC(N)=O)C(=[N]54)C=C13)CC(N)=O)C)[C@@]([C@]%10(C)CC(N)=O)([H])CCC(N)=O)C)N6C9=C2C)([H])CC(N)=O)(=O)[O-])([C@]8(O)[H])[H])[H])C1=C7C=C(C)C(=C1)C)C[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=NC2=C1N=CN=C2N)[H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C62H89N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/b54-32-;;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
SWUYBPRJGLVABK-GONYIQIHSA-M

> <FORMULA>
C72H100CoN18O17P

> <MOLECULAR_WEIGHT>
1579.5818

> <EXACT_MASS>
1578.65834557

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
158.2495137884346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.37

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
598.5500000000001

> <JCHEM_REFRACTIVITY>
408.8334

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       5.278  -4.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.873  -2.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.927  -1.743   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.401  -1.955   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.455  -0.740   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.061   0.724   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.930  -0.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.016   0.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.541   0.051   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.909   1.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.609   1.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.348   2.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.891   3.387   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.697   4.914   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.335   2.455   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.994   0.487   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.782  -1.038   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.267  -1.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.693  -3.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.060  -2.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.120  -4.688   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.659  -4.739   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.085  -6.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.036  -6.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.462  -6.011   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -7.353  -4.475   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -8.779  -3.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.945  -1.918   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.462  -1.586   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.220  -0.560   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.704  -0.830   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.979   0.529   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.179   1.793   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.047   1.638   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.112   2.952   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.574   3.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.743   4.633   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -7.532   6.057   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -5.097   4.821   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.432   0.965   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.986   1.491   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.518   0.995   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.654   2.034   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -14.110   1.567   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0     -12.341   3.588   0.000  0.00  0.00           O+0
HETATM   46 Co   UNK     0      -1.015  -3.853   0.000  0.00  0.00          Co+1
HETATM   47  C   UNK     0       0.528  -4.534   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.410  -6.108   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.858  -6.982   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.417  -8.458   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.323  -8.410   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.535  -9.450   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.633  -7.043   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.134  -6.602   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -1.288  -9.728   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -2.827  -9.770   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -3.263 -11.247   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -1.993 -12.117   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.688 -11.380   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       0.651 -11.767   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       0.853 -13.293   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      -0.367 -14.232   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      -1.791 -13.644   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      -3.011 -14.583   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      16.422  -8.183   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      14.883  -8.235   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      14.359  -6.787   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      12.879  -6.360   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.664  -7.307   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      10.389  -6.443   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       9.066  -7.313   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       8.412  -8.719   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      10.815  -4.964   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       9.869  -3.749   0.000  0.00  0.00           O+0
HETATM   75  P   UNK     0       8.344  -3.961   0.000  0.00  0.00           P+0
HETATM   76  O   UNK     0       8.692  -1.825   0.000  0.00  0.00           O-1
HETATM   77  O   UNK     0       8.881  -2.428   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       7.398  -2.746   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      12.354  -4.912   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      13.045  -3.406   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      15.573  -5.841   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.848  -6.704   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.233  -6.031   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      18.343  -4.495   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      19.795  -3.884   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      17.068  -3.632   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      17.022  -2.063   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      15.683  -4.305   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -9.771  -5.074   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -10.940  -3.974   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -11.326  -5.643   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -12.975  -5.691   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0     -13.885  -4.416   0.000  0.00  0.00           N+0
HETATM   94  O   UNK     0     -13.750  -7.050   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -8.957  -6.382   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -9.219  -7.914   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -8.624  -9.401   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -9.614 -10.693   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0     -11.178 -10.520   0.000  0.00  0.00           N+0
HETATM  100  O   UNK     0      -8.933 -12.155   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      -2.810  -7.082   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -2.434  -8.381   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -4.094  -8.003   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -1.595  -6.136   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -0.092  -7.341   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       0.410  -9.095   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       0.326 -10.625   0.000  0.00  0.00           C+0
HETATM  108  N   UNK     0       2.002 -11.337   0.000  0.00  0.00           N+0
HETATM  109  O   UNK     0      -1.387 -10.781   0.000  0.00  0.00           O+0
HETATM  110  H   UNK     0       6.063  -1.405   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.515   3.552   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.038  -0.411   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.246  -5.095   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.227  -9.928   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.295  -8.997   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.497  -5.898   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      13.163  -4.615   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.281  -5.701   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.031  -3.989   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      13.694  -5.740   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.759  -7.085   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.272  -5.502   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   78  110                                             
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  111                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   32                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22  104                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24  101                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   95                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   16   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   30   41  112                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   31   17   22   26                                             
CONECT   46   47   65                                   
CONECT   47   46   48                                                       
CONECT   48   47   49   53  113                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   55  114                                             
CONECT   51   50   52   53  115                                             
CONECT   52   51                                                            
CONECT   53   51   48   54  116                                             
CONECT   54   53                                                            
CONECT   55   50   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   55   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58   64                                                  
CONECT   64   63                                                            
CONECT   65   46   66   82                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   81                                                  
CONECT   68   67   69   79  117                                             
CONECT   69   68   70                                                       
CONECT   70   69   71   73  118                                             
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   70   74   79  119                                             
CONECT   74   73   75                                                       
CONECT   75   74   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75    2                                                       
CONECT   79   73   68   80  120                                             
CONECT   80   79                                                            
CONECT   81   67   82   88                                                  
CONECT   82   81   65   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   81                                                       
CONECT   89   27   90   91   95                                             
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   89   25   96  121                                             
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   23  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101   21  105  122                                             
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110    2                                                            
CONECT  111   11                                                            
CONECT  112   40                                                            
CONECT  113   48                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   53                                                            
CONECT  117   68                                                            
CONECT  118   70                                                            
CONECT  119   73                                                            
CONECT  120   79                                                            
CONECT  121   95                                                            
CONECT  122  104                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  272    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₂H₁₀₀CoN₁₈O₁₇P

Average Mass

1579.5818 Da

Monoisotopic Mass

1578.65835 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C1(C)(C)[C@]([H])(CCC(N)=O)C2=[N]3[Co+]456([N]7=CN([C@]8(O[C@]([H])(CO)[C@@](OP(O[C@@](C)([H])CNC(=O)CC[C@]9(C)[C@@](C([C@@]%10([N]4=C(C(=C4[C@](C)([C@]([H])(CCC(N)=O)C(=[N]54)C=C13)CC(N)=O)C)[C@@]([C@]%10(C)CC(N)=O)([H])CCC(N)=O)C)N6C9=C2C)([H])CC(N)=O)(=O)[O-])([C@]8(O)[H])[H])[H])C1=C7C=C(C)C(=C1)C)C[C@]1(O[C@]([C@@]([C@@]1(O)[H])(O)[H])(N1C=NC2=C1N=CN=C2N)[H])[H]

InChI Identifier

InChI=1S/C62H89N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/b54-32-;;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

InChI Key

SWUYBPRJGLVABK-GONYIQIHSA-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

Description

Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Cobalamin derivatives

Alternative Parents

Substituents

Cobalamin
Metallotetrapyrrole skeleton
Pentose phosphate
5'-deoxyribonucleoside
6-aminopurine
Benzimidazole
Imidazopyrimidine
Purine
Aminopyrimidine
Fatty amide
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Benzenoid
Imidolactam
Fatty acyl
Azole
Imidazole
Tetrahydrofuran
Pyrroline
Pyrrolidine
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Lactam
Primary carboxylic acid amide
Azacycle
Organic metal salt
Organic transition metal salt
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid amidine
Carboxylic acid derivative
Oxacycle
Metalloheterocycle
Amidine
Primary alcohol
Organopnictogen compound
Organic cobalt salt
Organic oxide
Organic zwitterion
Organic nitrogen compound
Transition metal alkyl
Organic salt
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Amine
Organic transition metal moeity
Organometallic compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.37	ALOGPS
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	598.55 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	408.83 m³·mol⁻¹	ChemAxon
Polarizability	158.25 Å³	ChemAxon
Number of Rings	15	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022837

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adenosylcobalamin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Adenosylcobalamin (NP0086866)

MOL for NP0086866 (Adenosylcobalamin)

3D MOL for NP0086866 (Adenosylcobalamin)

3D SDF for NP0086866 (Adenosylcobalamin)

3D-SDF for NP0086866 (Adenosylcobalamin)

PDB for NP0086866 (Adenosylcobalamin)

3D PDB for NP0086866 (Adenosylcobalamin)

SMILES for NP0086866 (Adenosylcobalamin)

INCHI for NP0086866 (Adenosylcobalamin)

Structure for NP0086866 (Adenosylcobalamin)

3D Structure for NP0086866 (Adenosylcobalamin)