NP-MRD: Showing NP-Card for Cobalamin (NP0049956)

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Record Information

Version

1.0

Created at

2022-03-17 21:20:50 UTC

Updated at

2022-03-17 21:20:50 UTC

NP-MRD ID

NP0049956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cobalamin

Description

Cobalamin 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. Cobalamin is a moderately acidic compound (based on its pKa). In humans, cobalamin is involved in the metabolic disorder called the 2-methyl-3-hydroxybutyryl-coa dehydrogenase deficiency pathway. Outside of the human body, Cobalamin is found, on average, in the highest concentration within a few different foods, such as northern pikes, oyster mushrooms, and crabs and in a lower concentration in ice creams, gadus (common cod), and anchovies. Cobalamin has also been detected, but not quantified in, several different foods, such as grape wines, true seals, parsnips, cow milks, and tea. This could make cobalamin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920572D          

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M  CHG  5  75   1  77  -1  78  -1  79  -1  91   3
M  END


  Mrv1652305221920572D          

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    0.4943   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -6.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   -1.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -3.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -4.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    0.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990    5.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -1.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -2.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042    4.7605    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7246    4.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.8269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.3820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0046   -5.9985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5287   -2.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555   -2.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -5.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7811    2.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3390    1.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4398    4.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    2.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0401    2.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    2.4179    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -1.1895    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 29  1  1  0  0  0  0
 29 20  2  0  0  0  0
 30  2  1  0  0  0  0
 30 21  2  0  0  0  0
 30 29  1  0  0  0  0
 31  3  1  0  0  0  0
 31 26  1  0  0  0  0
 32  4  1  4  0  0  0
 33  5  1  4  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  2  0  0  0  0
 38 34  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 40 39  2  0  0  0  0
 41 27  1  0  0  0  0
 23 42  1  4  0  0  0
 43 15  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 22  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 18  1  0  0  0  0
 50 32  2  0  0  0  0
 50 35  1  0  0  0  0
 51 33  2  0  0  0  0
 51 36  1  0  0  0  0
 53 41  1  0  0  0  0
 53 52  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 37  1  0  0  0  0
 57 52  1  0  0  0  0
 58  6  1  0  0  0  0
 58  7  1  0  0  0  0
 58 35  1  0  0  0  0
 58 42  1  0  0  0  0
 59  8  1  0  0  0  0
 59 19  1  0  0  0  0
 59 37  1  0  0  0  0
 59 54  1  0  0  0  0
 60  9  1  0  0  0  0
 60 24  1  0  0  0  0
 60 34  1  0  0  0  0
 60 55  1  0  0  0  0
 61 10  1  0  0  0  0
 61 25  1  0  0  0  0
 61 36  1  0  0  0  0
 62 11  1  0  0  0  0
 62 56  1  0  0  0  0
 62 61  1  0  0  0  0
 63 43  2  0  0  0  0
 64 44  2  0  0  0  0
 65 45  2  0  0  0  0
 66 46  2  0  0  0  0
 67 47  2  0  0  0  0
 68 48  2  0  0  0  0
 69 26  1  4  0  0  0
 69 49  2  0  0  0  0
 70 28  1  0  0  0  0
 70 39  1  0  0  0  0
 71 38  1  0  0  0  0
 71 55  2  0  0  0  0
 72 42  2  0  0  0  0
 72 50  1  0  0  0  0
 73 54  2  0  0  0  0
 73 56  1  0  0  0  0
 74 51  1  0  0  0  0
 74 62  1  0  0  0  0
 75 28  2  0  0  0  0
 75 40  1  0  0  0  0
 75 57  1  0  0  0  0
 76 27  1  0  0  0  0
 77 43  1  0  0  0  0
 78 44  1  0  0  0  0
 79 45  1  0  0  0  0
 80 46  1  0  0  0  0
 81 47  1  0  0  0  0
 82 48  1  0  0  0  0
 83 49  1  0  0  0  0
 84 52  1  0  0  0  0
 87 41  1  0  0  0  0
 87 57  1  0  0  0  0
 88 31  1  0  0  0  0
 89 53  1  0  0  0  0
 90 85  1  0  0  0  0
 90 86  2  0  0  0  0
 90 88  1  0  0  0  0
 90 89  1  0  0  0  0
M  CHG  5  75   1  77  -1  78  -1  79  -1  91   3
M  END
> <DATABASE_ID>
NP0049956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Co+3].CC(CN=C(O)CCC1(C)C(CC(O)=N)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4NC2(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=1S/C62H90N13O14P.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;/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;+3/p-2

> <INCHI_KEY>
NSLAUEAQDBERRV-UHFFFAOYSA-L

> <FORMULA>
C62H88CoN13O14P

> <MOLECULAR_WEIGHT>
1329.3478

> <EXACT_MASS>
1328.564331295

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
134.49100373804313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({1-[(1-hydroxy-3-{8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
1.1086597925282549

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.944610527293002

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091777127095998

> <JCHEM_POLAR_SURFACE_AREA>
479.79000000000013

> <JCHEM_REFRACTIVITY>
430.83759999999967

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({1-[(1-hydroxy-3-{8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      25.462  14.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.474  14.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.933   1.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.781   1.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.459  -6.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.889  -1.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.309  -0.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.164  -2.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.614  -3.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.967  -7.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.109  -5.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.411  -1.050   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.188  -1.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.185  -8.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.794  -1.727   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.466  -3.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.002  -9.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.783  -0.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.259  -0.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.110  12.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.122  11.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.489  -4.689   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.155   0.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.657  -4.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.486  -8.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.459   2.653   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.829   7.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.516   8.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.039  13.384   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.545  13.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.983   2.869   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.646   0.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.353  -5.084   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.867  -1.910   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.370  -0.365   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.906  -7.115   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.418  -3.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.314  -1.381   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.687  10.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.193  10.423   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.366   7.463   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.460   1.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.072  -0.867   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.927  -3.086   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.281 -11.142   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.983  -4.314   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.789  -5.494   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.847  -9.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.359   1.008   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.946   1.064   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.229  -5.732   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.677   6.532   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.183   6.158   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.323  -1.344   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.404  -3.871   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.893  -3.798   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.783   8.069   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.834  -0.259   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.683  -2.065   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.923  -3.449   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.431  -6.899   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.697  -5.382   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -2.966   0.669   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       4.110  -1.781   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       6.099 -12.447   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      13.405  -2.834   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      -1.055  -7.011   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      10.152  -8.342   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      14.883   1.224   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      26.505   9.492   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0       3.263  -2.594   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0       5.765   2.052   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0       8.216  -2.415   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0       6.336  -4.661   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      24.088   8.886   0.000  0.00  0.00           N+1
HETATM   76  O   UNK     0      18.153   8.952   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -4.455  -1.544   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0       4.206  -4.446   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0       3.742 -11.197   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0      14.054  -5.421   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -1.970  -4.505   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       8.903 -10.699   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      12.409   2.220   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      23.858   5.544   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.867   6.038   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      19.299   2.989   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      21.354   8.644   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      17.559   4.297   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      20.608   4.729   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0      19.083   4.513   0.000  0.00  0.00           P+0
HETATM   91 Co   UNK     0      -5.838  -2.220   0.000  0.00  0.00          Co+3
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                                             
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

View in JSmol

Synonyms

Value	Source
5,6-Dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole	HMDB
5,6-Dimethyl-1-a-D-ribofuranosylbenzimidazole	HMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazole	HMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosylbenzimidazole	HMDB
Cob(III)alamin	HMDB
Cobalamin (III)	HMDB
Cobalamine	HMDB
Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester	HMDB
Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester with 5,6-dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazole	HMDB
Hydroxomin	HMDB
Rubivite	HMDB
Rubratope-57	HMDB
Rubratope-60	HMDB
Ruvite	HMDB
Vitamin b12	HMDB
b 12, Vitamin	MeSH
b12, Vitamin	MeSH
Cobalamins	MeSH
Cyanocobalamin	MeSH
Eritron	MeSH
Vitamin b 12	MeSH

Chemical Formula

C₆₂H₈₈CoN₁₃O₁₄P

Average Mass

1329.3478 Da

Monoisotopic Mass

1328.56433 Da

IUPAC Name

cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({1-[(1-hydroxy-3-{8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-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

Traditional Name

cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({1-[(1-hydroxy-3-{8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-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

CAS Registry Number

13408-78-1

SMILES

[Co+3].CC(CN=C(O)CCC1(C)C(CC(O)=N)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4NC2(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=1S/C62H90N13O14P.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;/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;+3/p-2

InChI Key

NSLAUEAQDBERRV-UHFFFAOYSA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	DTU Food
Abramis brama	FooDB	DTU Food
Acipenseridae	FooDB	DTU Food
Actinidia chinensis	FooDB	DTU Food
Agaricus bisporus	FooDB	DTU Food
Allium cepa L.	FooDB	DTU Food
Allium sativum	FooDB	DTU Food
Allium schoenoprasum	FooDB	DTU Food
Anacardium occidentale	FooDB	DTU Food
Ananas comosus	FooDB	DTU Food
Anarhichas lupus	FooDB	DTU Food
Anatidae	FooDB	DTU Food
Anethum graveolens	FooDB	DTU Food
Anguilliformes	FooDB	DTU Food
Annona cherimola	FooDB	DTU Food
Anthriscus cerefolium	FooDB	DTU Food
Apium graveolens	FooDB	DTU Food
Apium graveolens var. rapaceum	FooDB	DTU Food
Apium graveolens var. secalinum	FooDB	DTU Food
Arachis hypogaea	FooDB	DTU Food
Armoracia rusticana	FooDB	DTU Food
Asparagus officinalis	FooDB	DTU Food
Astacidea	FooDB	DTU Food
Avena sativa L.	FooDB	DTU Food
Averrhoa carambola	FooDB	DTU Food
Belone belone	FooDB	DTU Food
Bertholletia excelsa	FooDB	DTU Food
Beta vulgaris ssp. cicla	FooDB	DTU Food
Bos taurus	FooDB	DTU Food
Brachyura	FooDB	DTU Food
Brassica napus	FooDB	DTU Food
Brassica napus var. napus	FooDB	DTU Food
Brassica oleracea	FooDB	DTU Food
Brassica oleracea var. botrytis	FooDB	DTU Food
Brassica oleracea var. gemmifera	FooDB	DTU Food
Brassica oleracea var. gongylodes	FooDB	DTU Food
Brassica oleracea var. italica	FooDB	DTU Food
Brassica oleracea var. sabauda	FooDB	DTU Food
Brassica rapa	FooDB	DTU Food
Brassica rapa ssp. chinensis	FooDB	DTU Food
Brassica rapa var. rapa	FooDB	DTU Food
Cantharellus cibarius	FooDB	DTU Food
Capsicum annuum	FooDB	All-Creatures
Carica papaya L.	FooDB	DTU Food
Caridea	FooDB	DTU Food
Carthamus tinctorius	FooDB	DTU Food
Carya illinoinensis	FooDB	DTU Food
Castanea	FooDB	DTU Food
Cicer arietinum	FooDB	DTU Food
Cichorium endivia	FooDB	DTU Food
Cichorium intybus	FooDB	DTU Food
Cinnamomum	FooDB	DTU Food
Cirsium	FooDB	DTU Food
Citrullus lanatus	FooDB	DTU Food
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	DTU Food
Citrus aurantiifolia	FooDB	DTU Food
Citrus limon	FooDB	DTU Food
Citrus paradisi	FooDB	DTU Food
Citrus reticulata	FooDB	DTU Food
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	DTU Food
Clupeinae	FooDB	DTU Food
Cocos nucifera	FooDB	DTU Food
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Columbidae	FooDB	DTU Food
Coregonus	FooDB	DTU Food
Coriandrum sativum L.	FooDB	DTU Food
Corylus	FooDB	DTU Food
Cucumis melo	FooDB	DTU Food
Cucumis sativus L.	FooDB	DTU Food
Cucurbita	FooDB	DTU Food
Cyclopteridae	FooDB	DTU Food
Cydonia oblonga	FooDB	DTU Food
Cynara scolymus	FooDB	DTU Food
Daucus carota ssp. sativus	FooDB	DTU Food
Dioscorea	FooDB	DTU Food
Diospyros	FooDB	DTU Food
Elaeis	FooDB	DTU Food
Engraulidae	FooDB	DTU Food
Eriobotrya japonica	FooDB	DTU Food
Esox lucius	FooDB	DTU Food
Eucheuma	FooDB	DTU Food
Fagopyrum esculentum	FooDB	DTU Food
Ficus carica	FooDB	DTU Food
Foeniculum vulgare	FooDB	DTU Food
Fragaria x ananassa	FooDB	DTU Food
Gadiformes	FooDB	DTU Food
Gadus	FooDB	DTU Food
Gallus gallus	FooDB	DTU Food
Gastropoda	FooDB	DTU Food
Glycine max	FooDB	DTU Food
Gossypium	FooDB	DTU Food
Helianthus annuus L.	FooDB	DTU Food
Helianthus tuberosus	FooDB	DTU Food
Hippoglossus hippoglossus	FooDB	DTU Food
Hordeum vulgare	FooDB	DTU Food
Ipomoea batatas	FooDB	DTU Food
Juglans	FooDB	DTU Food
Juglans nigra L.	FooDB	DTU Food
Lactuca sativa	FooDB	DG. Criossby. The Organic Constituents of Food. I. Lettuce. J. Food Sci. 1963, 28(3):347-355
Lagopus muta	FooDB	DTU Food
Lens culinaris	FooDB	DTU Food
Lepidium sativum	FooDB	DTU Food
Leporidae	FooDB	DTU Food
Lepus timidus	FooDB	DTU Food
Limanda limanda	FooDB	DTU Food
Linum usitatissimum	FooDB	DTU Food
Litchi chinensis	FooDB	DTU Food
Lota lota	FooDB	DTU Food
Malus	FooDB	DTU Food
Malus pumila	FooDB	DTU Food
Mangifera indica	FooDB	DTU Food
Manihot esculenta	FooDB	DTU Food
Medicago sativa	FooDB	DTU Food
Melanogrammus aeglefinus	FooDB	DTU Food
Meleagris gallopavo	FooDB	DTU Food
Merlangius merlangus	FooDB	DTU Food
Micromesistius poutassou	FooDB	DTU Food
Microstomus kitt	FooDB	DTU Food
Molva molva	FooDB	DTU Food
Musa x paradisiaca	FooDB	DTU Food
Myristica fragrans	FooDB	DTU Food
Mytilidae	FooDB	DTU Food
Nephropidae	FooDB	DTU Food
Nephrops norvegicus	FooDB	DTU Food
Octopus vulgaris	FooDB	DTU Food
Olea europaea	FooDB	DTU Food
Oncorhynchus mykiss	FooDB	DTU Food
Opuntia	FooDB	DTU Food
Oryza sativa	FooDB	DTU Food
Ovis aries	FooDB	DTU Food
Panicum miliaceum	FooDB	DTU Food
Papaver	FooDB	DTU Food
Passiflora edulis	FooDB	DTU Food
Pastinaca sativa	FooDB	DTU Food
Perciformes	FooDB	DTU Food
Persea americana	FooDB	DTU Food
Petroselinum crispum	FooDB	DTU Food
Phaseolus vulgaris	FooDB	DTU Food
Phoenix dactylifera	FooDB	DTU Food
Phyllostachys edulis	FooDB	DTU Food
Physalis	FooDB	DTU Food
Pinus	FooDB	DTU Food
Piper nigrum L.	FooDB	DTU Food
Pistacia vera	FooDB	DTU Food
Pisum sativum	FooDB	DTU Food
Pleuronectidae	FooDB	DTU Food
Pleuronectiformes	FooDB	DTU Food
Pleurotus ostreatus	FooDB	DTU Food
Pollachius	FooDB	DTU Food
Prunus armeniaca	FooDB	DTU Food
Prunus avium L.	FooDB	DTU Food
Prunus domestica	FooDB	DTU Food
Prunus dulcis	FooDB	DTU Food
Prunus persica	FooDB	DTU Food
Prunus persica var. nucipersica	FooDB	DTU Food
Psidium guajava	FooDB	DTU Food
Punica granatum	FooDB	DTU Food
Pyrus communis	FooDB	DTU Food
Ranidae	FooDB	DTU Food
Raphanus sativus var. longipinnatus	FooDB	DTU Food
Reinhardtius hippoglossoides	FooDB	DTU Food
Rheum rhabarbarum	FooDB	DTU Food
Ribes nigrum	FooDB	DTU Food
Ribes rubrum	FooDB	DTU Food
Ribes uva-crispa	FooDB	DTU Food
Rosa	FooDB	DTU Food
Rumex acetosa	FooDB	DTU Food
Saccharina japonica	FooDB	DTU Food
Salmonidae	FooDB	DTU Food
Salvelinus	FooDB	DTU Food
Salvelinus namaycush	FooDB	DTU Food
Sambucus nigra L.	FooDB	DTU Food
Sander lucioperca	FooDB	DTU Food
Scombridae	FooDB	DTU Food
Scophthalmus maximus	FooDB	DTU Food
Scorzonera hispanica	FooDB	DTU Food
Sebastes alutus	FooDB	DTU Food
Sebastes viviparus	FooDB	DTU Food
Secale cereale	FooDB	DTU Food
Sechium edule	FooDB	DTU Food
Sesamum indicum	FooDB	DTU Food
Siluriformes	FooDB	DTU Food
Solanum lycopersicum	FooDB	DTU Food
Solanum melongena	FooDB	DTU Food
Solanum tuberosum	FooDB	DTU Food
Spinacia oleracea	FooDB	DTU Food
Squalus acanthias	FooDB	DTU Food
Sus scrofa domestica	FooDB	DTU Food
Tamarindus indica	FooDB	DTU Food
Taraxacum officinale	FooDB	DTU Food
Thunnus	FooDB	DTU Food
Trisopterus esmarkii	FooDB	DTU Food
Triticum	FooDB	DTU Food
Triticum durum	FooDB	DTU Food
Vaccinium	FooDB	DTU Food
Vaccinium myrtillus	FooDB	DTU Food
Vaccinium vitis-idaea	FooDB	DTU Food
Vigna angularis	FooDB	DTU Food
Vigna radiata	FooDB	DTU Food
Vitis	FooDB	DTU Food
Zea mays L.	FooDB	DTU Food
Zingiber officinale	FooDB	DTU Food

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
1-ribofuranosylbenzimidazole
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Benzimidazole
Phosphoethanolamine
Dialkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Fatty amide
Fatty acyl
Pyrroline
Pyrrolidine
Imidazole
Azole
Tetrahydrofuran
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketimine
Oxacycle
Azacycle
Organic transition metal salt
Carbene-type 1,3-dipolar compound
Carboxylic acid derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Imine
Primary alcohol
Organic salt
Organic cobalt salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an organometallic compound (CPD-1829 )
a vitamin B<sub>12</sub> (CPD-1829 )

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	2.93	ALOGPS
logP	1.11	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
Physiological Charge	2	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	134.49 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

FDB022886

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitamin B12

METLIN ID

Not Available

PubChem Compound

3035220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cobalamin (NP0049956)

MOL for NP0049956 (Cobalamin)

3D MOL for NP0049956 (Cobalamin)

3D SDF for NP0049956 (Cobalamin)

3D-SDF for NP0049956 (Cobalamin)

PDB for NP0049956 (Cobalamin)

3D PDB for NP0049956 (Cobalamin)

SMILES for NP0049956 (Cobalamin)

INCHI for NP0049956 (Cobalamin)

Structure for NP0049956 (Cobalamin)

3D Structure for NP0049956 (Cobalamin)