NP-MRD: Showing NP-Card for Cyanocobalamin (NP0333957)

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Record Information

Version

2.0

Created at

2024-09-09 21:25:45 UTC

Updated at

2024-09-09 21:25:45 UTC

NP-MRD ID

NP0333957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanocobalamin

Description

Antipernicious anaemia factor isolated from liver extracts; now obtained comly. From fermentation liquors of Streptomyces griseus and other microorganisms, e.G. Propionibacterium shermanii, Pseudomonas denitrificans. Nutrient, dietary supplement, stabiliser. Haematopoietic vitamin [DFC] Cyanocobalamin is an especially common vitamer of the vitamin B12 family. B12's structure is based on a corrin ring, which, although similar to the porphyrin ring found in heme, chlorophyll, and cytochrome, has two of the pyrrole rings directly bonded. The central metal ion is Co (cobalt). B12 cannot be made by plants or by animals, as the only type of organisms that have the enzymes required for the synthesis of B12 are bacteria and archaea. Higher plants do not concentrate vitamin B12 from the soil and so are a poor source of the substance as compared with animal tissues. Vitamin B12 is naturally found in foods including meat (especially liver and shellfish), eggs, and milk products. [Wikipedia]

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323582D          

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M  CHG  5  75   1  77  -1  78  -1  79  -1  93   2
M  RAD  1  91   2
M  END


  Mrv2104 05242323582D          

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   -4.4500   -5.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    1.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -1.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    2.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    8.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -4.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -1.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -3.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    7.9926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4791    7.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -7.8744    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2038   -2.1017    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0779   -4.3314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -6.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    6.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    5.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    4.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    4.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    5.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.9578    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -8.6032    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 58  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
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 12 34  1  0  0  0  0
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 13 35  1  0  0  0  0
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 19 59  1  0  0  0  0
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 21 40  1  0  0  0  0
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 23 42  1  0  0  0  0
 24 47  1  0  0  0  0
 24 60  1  0  0  0  0
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 25 61  1  0  0  0  0
 26 31  1  0  0  0  0
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 27 41  1  0  0  0  0
 27 76  1  0  0  0  0
 28 70  1  0  0  0  0
 28 75  2  0  0  0  0
 29 30  1  0  0  0  0
 31 88  1  0  0  0  0
 32 50  2  0  0  0  0
 32 54  1  0  0  0  0
 33 51  2  0  0  0  0
 33 55  1  0  0  0  0
 34 38  1  0  0  0  0
 34 60  1  0  0  0  0
 35 50  1  0  0  0  0
 35 58  1  0  0  0  0
 36 51  1  0  0  0  0
 36 61  1  0  0  0  0
 37 56  1  0  0  0  0
 37 59  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  2  0  0  0  0
 39 70  1  0  0  0  0
 40 75  1  0  0  0  0
 41 53  1  0  0  0  0
 41 87  1  0  0  0  0
 42 58  1  0  0  0  0
 42 72  2  0  0  0  0
 43 63  2  0  0  0  0
 43 77  1  0  0  0  0
 44 64  2  0  0  0  0
 44 78  1  0  0  0  0
 45 65  2  0  0  0  0
 45 79  1  0  0  0  0
 46 66  2  0  0  0  0
 46 80  1  0  0  0  0
 47 67  2  0  0  0  0
 47 81  1  0  0  0  0
 48 68  2  0  0  0  0
 48 82  1  0  0  0  0
 49 69  2  0  0  0  0
 49 83  1  0  0  0  0
 50 72  1  0  0  0  0
 51 74  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  0  0  0  0
 52 84  1  0  0  0  0
 53 89  1  0  0  0  0
 54 59  1  0  0  0  0
 54 73  2  0  0  0  0
 55 60  1  0  0  0  0
 55 71  2  0  0  0  0
 56 62  1  0  0  0  0
 56 73  1  0  0  0  0
 57 75  1  0  0  0  0
 57 87  1  0  0  0  0
 61 62  1  0  0  0  0
 62 74  1  0  0  0  0
 85 90  1  0  0  0  0
 86 90  2  0  0  0  0
 88 90  1  0  0  0  0
 89 90  1  0  0  0  0
 91 92  3  0  0  0  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  93   2
M  RAD  1  91   2
M  END
> <DATABASE_ID>
NP0333957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Co++].[C]#N.CC(C\N=C(/O)CCC1(C)C(CC(O)=N)C2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4/NC2(C)C(C)(CC(O)=N)C4CCC([O-])=N)C(C)(CC(O)=N)C3CCC([O-])=N)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(CO)OC(C1O)[N+]1=CNC2=C1C=C(C)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2

> <INCHI_KEY>
RMRCNWBMXRMIRW-UHFFFAOYNA-L

> <FORMULA>
C63H88CoN14O14P

> <MOLECULAR_WEIGHT>
1355.388

> <EXACT_MASS>
1354.5674

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
132.96605942779257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-cobalt(2+) 1-(3-hydroxy-4-{[hydroxy({1-[(Z)-{1-hydroxy-3-[(6Z,11Z,16Z)-8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino]propan-2-yl}oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyano

> <JCHEM_LOGP>
1.1086597925282549

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
4.944610527293002

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091777127095996

> <JCHEM_POLAR_SURFACE_AREA>
479.79000000000013

> <JCHEM_REFRACTIVITY>
430.83759999999967

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-cobalt(2+) 1-(3-hydroxy-4-{[hydroxy({1-[(Z)-{1-hydroxy-3-[(6Z,11Z,16Z)-8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino]propan-2-yl}oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyano radical

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       0.063  21.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.920  19.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.126   6.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.896  -1.783   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.427  -9.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.012  -5.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.862  -7.705   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.895  -0.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.741 -10.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.119  -2.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.320  -2.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.137 -12.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.644  -3.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.712  -6.732   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.676 -12.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.073  -4.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.818  -8.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.181   1.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.926   0.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.933  18.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.924  17.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.147  -0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.200  -8.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.161 -12.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.599  -4.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.539   5.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.635  12.895   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.888  14.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.279  19.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.708  18.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.645   6.690   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.002  -3.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.291  -8.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.320 -10.784   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.432  -4.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.329  -6.055   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.076  -1.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.895  -9.355   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.717  17.031   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.712  16.456   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.098  13.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.041  -6.739   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.494 -13.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.285  -3.348   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.201  -8.945   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.725   1.366   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.466 -13.035   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.276  -3.049   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.194   3.054   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.951  -4.249   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.968  -6.777   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.681  12.395   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.110  11.819   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.125  -2.388   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.591  -9.184   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.342  -2.738   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.787  13.931   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.487  -6.211   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.552  -1.005   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.217 -10.678   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.063  -4.538   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.538  -4.322   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       5.033 -13.283   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       8.069  -1.823   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -8.307 -10.481   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      -3.796   2.473   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -2.411 -14.574   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      -8.813  -2.944   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0       0.913   4.125   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      -1.705  15.850   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      -0.286  -8.367   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0       2.091  -5.527   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      -0.981  -3.459   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      -2.862  -5.706   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0       0.606  14.920   0.000  0.00  0.00           N+1
HETATM   76  O   UNK     0       6.494  14.172   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.773 -14.699   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0       9.714  -3.923   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0      -9.479  -8.085   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0      -1.231   1.741   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -3.827 -12.313   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.416  -1.772   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.674   3.476   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.376  11.577   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       1.306  10.361   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       3.449   8.148   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       3.281  14.305   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       1.271   8.183   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       3.484  10.326   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0       2.377   9.255   0.000  0.00  0.00           P+0
HETATM   91  C   UNK     0      14.554   0.000   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      13.014   0.000   0.000  0.00  0.00           N+0
HETATM   93 Co   UNK     0       2.051 -16.059   0.000  0.00  0.00          Co+2
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   58                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   60                                                            
CONECT   10   61                                                            
CONECT   11   62                                                            
CONECT   12   15   34                                                       
CONECT   13   16   35                                                       
CONECT   14   17   36                                                       
CONECT   15   12   43                                                       
CONECT   16   13   44                                                       
CONECT   17   14   45                                                       
CONECT   18   19   49                                                       
CONECT   19   18   59                                                       
CONECT   20   29   39                                                       
CONECT   21   30   40                                                       
CONECT   22   37   46                                                       
CONECT   23   38   42                                                       
CONECT   24   47   60                                                       
CONECT   25   48   61                                                       
CONECT   26   31   69                                                       
CONECT   27   41   76                                                       
CONECT   28   70   75                                                       
CONECT   29    1   20   30                                                  
CONECT   30    2   21   29                                                  
CONECT   31    3   26   88                                                  
CONECT   32    4   50   54                                                  
CONECT   33    5   51   55                                                  
CONECT   34   12   38   60                                                  
CONECT   35   13   50   58                                                  
CONECT   36   14   51   61                                                  
CONECT   37   22   56   59                                                  
CONECT   38   23   34   71                                                  
CONECT   39   20   40   70                                                  
CONECT   40   21   39   75                                                  
CONECT   41   27   53   87                                                  
CONECT   42   23   58   72                                                  
CONECT   43   15   63   77                                                  
CONECT   44   16   64   78                                                  
CONECT   45   17   65   79                                                  
CONECT   46   22   66   80                                                  
CONECT   47   24   67   81                                                  
CONECT   48   25   68   82                                                  
CONECT   49   18   69   83                                                  
CONECT   50   32   35   72                                                  
CONECT   51   33   36   74                                                  
CONECT   52   53   57   84                                                  
CONECT   53   41   52   89                                                  
CONECT   54   32   59   73                                                  
CONECT   55   33   60   71                                                  
CONECT   56   37   62   73                                                  
CONECT   57   52   75   87                                                  
CONECT   58    6    7   35   42                                             
CONECT   59    8   19   37   54                                             
CONECT   60    9   24   34   55                                             
CONECT   61   10   25   36   62                                             
CONECT   62   11   56   61   74                                             
CONECT   63   43                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46                                                            
CONECT   67   47                                                            
CONECT   68   48                                                            
CONECT   69   26   49                                                       
CONECT   70   28   39                                                       
CONECT   71   38   55                                                       
CONECT   72   42   50                                                       
CONECT   73   54   56                                                       
CONECT   74   51   62                                                       
CONECT   75   28   40   57                                                  
CONECT   76   27                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   52                                                            
CONECT   85   90                                                            
CONECT   86   90                                                            
CONECT   87   41   57                                                       
CONECT   88   31   90                                                       
CONECT   89   53   90                                                       
CONECT   90   85   86   88   89                                             
CONECT   91   92                                                            
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₈₈CoN₁₄O₁₄P

Average Mass

1355.3880 Da

Monoisotopic Mass

1354.56740 Da

IUPAC Name

lambda2-cobalt(2+) 1-(3-hydroxy-4-{[hydroxy({1-[(Z)-{1-hydroxy-3-[(6Z,11Z,16Z)-8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino]propan-2-yl}oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyano

Traditional Name

lambda2-cobalt(2+) 1-(3-hydroxy-4-{[hydroxy({1-[(Z)-{1-hydroxy-3-[(6Z,11Z,16Z)-8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino]propan-2-yl}oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1lambda5,3-benzodiazol-1-ylium cyano radical

CAS Registry Number

Not Available

SMILES

[Co++].[C]#N.CC(C\N=C(/O)CCC1(C)C(CC(O)=N)C2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4/NC2(C)C(C)(CC(O)=N)C4CCC([O-])=N)C(C)(CC(O)=N)C3CCC([O-])=N)C(C)(C)C1CCC([O-])=N)OP(O)(=O)OC1C(CO)OC(C1O)[N+]1=CNC2=C1C=C(C)C(C)=C2

InChI Identifier

InChI=1/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2

InChI Key

RMRCNWBMXRMIRW-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	1.11	ChemAxon
pKa (Strongest Acidic)	1.81	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	479.79 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	430.84 m³·mol⁻¹	ChemAxon
Polarizability	132.97 Å³	ChemAxon
Number of Rings	8	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyanocobalamin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guillot AJ, Martinez-Navarrete M, Giner RM, Recio MC, Santos HA, Cordeiro AS, Melero A: Cyanocobalamin-loaded dissolving microneedles diminish skin inflammation in vivo. J Control Release. 2024 Nov;375:537-551. doi: 10.1016/j.jconrel.2024.09.032. Epub 2024 Sep 21. [PubMed:39299488 ]
Chang CH, Lidbury J, Suchodolski JS, Steiner JM: Effect of oral or subcutaneous administration of cyanocobalamin in hypocobalaminemic cats with chronic gastrointestinal disease or exocrine pancreatic insufficiency. J Vet Intern Med. 2024 Sep-Oct;38(5):2464-2479. doi: 10.1111/jvim.17195. Epub 2024 Sep 13. [PubMed:39268979 ]
Maiorova LA, Gromova OA, Torshin IY, Bukreeva TV, Pallaeva TN, Nabatov BV, Dereven'kov IA, Bobrov YA, Bykov AA, Demidov VI, Kalacheva AG, Bogacheva TE, Grishina TR, Nikolskaya ED, Yabbarov NG: Nanoparticles of nucleotide-free analogue of vitamin B(12) formed in protein nanocarriers and their neuroprotective activity in vivo. Colloids Surf B Biointerfaces. 2024 Dec;244:114165. doi: 10.1016/j.colsurfb.2024.114165. Epub 2024 Aug 21. [PubMed:39217725 ]
Bawaskar HS, Bawaskar PH, Jadhav VL: Diagnostic Signs and Symptoms of Cyanocobalamin Deficiency at Rural Setting in India: Novel Method of Supplementation. J Assoc Physicians India. 2024 Aug;72(8):30-35. doi: 10.59556/japi.72.0583. [PubMed:39163059 ]
Smith-Salzberg B, Homsy S, Erdinc B, Preet M: Vitamin B12 Deficiency Mimicking Thrombotic Thrombocytopenic Purpura: A Case Report and Review of Literature. Cureus. 2024 Jun 29;16(6):e63478. doi: 10.7759/cureus.63478. eCollection 2024 Jun. [PubMed:39077248 ]

Showing NP-Card for Cyanocobalamin (NP0333957)

MOL for NP0333957 (Cyanocobalamin)

3D MOL for NP0333957 (Cyanocobalamin)

3D SDF for NP0333957 (Cyanocobalamin)

3D-SDF for NP0333957 (Cyanocobalamin)

PDB for NP0333957 (Cyanocobalamin)

3D PDB for NP0333957 (Cyanocobalamin)

SMILES for NP0333957 (Cyanocobalamin)

INCHI for NP0333957 (Cyanocobalamin)

Structure for NP0333957 (Cyanocobalamin)

3D Structure for NP0333957 (Cyanocobalamin)