MiMeDB: Showing metabocard for vitamin B12 (MMDBc0031755)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:47:56 UTC

Update Date

2022-08-31 18:24:23 UTC

Metabolite ID

MMDBc0031755

Metabolite Identification

Common Name

vitamin B12

Description

Vitamin B12 is a cobalt-containing coordination compound produced by intestinal micro-organisms and found also in soil and water. Higher plants do not concentrate vitamin B 12 from the soil and so are a poor source of the substance as compared with animal tissues. INTRINSIC FACTOR is important for the assimilation of vitamin B 12.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920572D          

 91 97  0  0  0  0            999 V2000
   13.6402    7.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5  75   1  77  -1  78  -1  79  -1  91   3
M  END


  Mrv1652305221920572D          

 91 97  0  0  0  0            999 V2000
   13.6402    7.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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>
MMDBc0031755

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₆₂H₈₈CoN₁₃O₁₄P

Average Mass

1329.3478

Monoisotopic Mass

1328.564331295

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

Not Available

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

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2031000095-b9bf39827ae83761ccb6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-2393000063-424c175511ddc5e4d2fe	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9740000051-7d6903b2dd8881008344	2017-09-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Leg with knuckle	Domestic pig	FooDB	31437929
Animal	Fat	Cattle	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Tongue	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Oncorhynchus mykiss	FooDB	31437929
Animal	Meat	Chicken	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Sebastes alutus	FooDB	31437929
Animal	Kidney	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Pleuronectidae	FooDB	31437929
Animal		Sander lucioperca	FooDB	31437929
Animal	Neck	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal		Astacidea	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Gadiformes	FooDB	31437929
Animal	Meat	Turkey	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Gadus	FooDB	31437929
Animal	Fat	Sus scrofa domestica	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal		Microstomus kitt	FooDB	31437929
Animal	Egg	Anas platyrhynchos	FooDB	31437929
Animal		Mytilidae	FooDB	31437929
Animal	Leg meat	Domestic pig	FooDB	31437929
Animal		Mountain hare	FooDB	31437929
Animal	Meat	Rock ptarmigan	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Hippoglossus hippoglossus	FooDB	31437929
Animal		Squalus acanthias	FooDB	31437929
Animal	Heart	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Kidney	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Tongue	Cattle	FooDB	31437929
Animal	Leg	Ranidae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Octopus vulgaris	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Oil	Melanogrammus aeglefinus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fillet	Sebastes viviparus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Tongue	Cattle	FooDB	31437929
Animal	Hand with rind	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Oil	Gadus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Abramis brama	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Egg	Anser sp.	FooDB	31437929
Animal		Microstomus kitt	FooDB	31437929
Animal		Pleuronectiformes	FooDB	31437929
Animal	Meat	Chicken	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Anarhichas lupus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Heart	Cattle	FooDB	31437929
Animal	Tongue	Domestic pig	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Liver	Cattle	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Scombridae	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal		Melanogrammus aeglefinus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Tongue	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Hand	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Homo sapiens	FooDB	31437929
Animal	Fllet	Gadus	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fat	Cattle	FooDB	31437929
Animal		Salmonidae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fat	Anser sp.	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Heart	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Nephropidae	FooDB	31437929
Animal	Liver	Chicken	FooDB	31437929
Animal	Fillet	Molva molva	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Liver		FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Pollachius	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Hand	Domestic pig	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal		Trisopterus esmarkii	FooDB	31437929
Animal	Fillet	Gadus	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Liver	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Reinhardtius hippoglossoides	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Homo sapiens	FooDB	31437929
Animal		Esox lucius	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Belone belone	FooDB	31437929
Animal		Salmonidae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Gastropoda	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Merlangius merlangus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Limanda limanda	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Pigeon	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Nephropidae	FooDB	31437929
Animal	Liver		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Heart	Cattle	FooDB	31437929
Animal	Shoulder	Domestic pig	FooDB	31437929
Animal		Scophthalmus maximus	FooDB	31437929
Animal	Meat	Turkey	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Anguilliformes	FooDB	31437929
Animal	Fillet	Pollachius	FooDB	31437929
Animal	Liver	Cattle	FooDB	31437929
Animal	Hand	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Milk	Capra aegagrus hircus	FooDB	31437929
Animal		Caridea	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Liver	Domestic pig	FooDB	31437929
Animal		Eucheuma	FooDB	31437929
Animal	Liver	Gadus	FooDB	31437929
Animal		Reinhardtius hippoglossoides	FooDB	31437929
Animal		Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat and skin		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Milk	Homo sapiens	FooDB	31437929
Animal		Salvelinus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Brachyura	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Acipenseridae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Oncorhynchus mykiss	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Fillet	Micromesistius poutassou	FooDB	31437929
Animal		Thunnus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fillet	Siluriformes	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Pigeon	FooDB	31437929
Animal		Perciformes	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Nephrops norvegicus	FooDB	31437929
Animal	Neck	Domestic pig	FooDB	31437929
Animal	Thymus	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Turkey	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Fillet	Pollachius	FooDB	31437929
Animal		Saccharina japonica	FooDB	31437929
Animal	Liver	Domestic pig	FooDB	31437929
Animal	Hind leg without rind	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Kidney	Cattle	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Caridea	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat and skin		FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Cyclopteridae	FooDB	31437929
Animal	Roe	Gadus	FooDB	31437929
Animal		Salvelinus namaycush	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Brachyura	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Acipenseridae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Lota lota	FooDB	31437929
Animal	Fat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Thymus	Sheep	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal		Coregonus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Turkey	FooDB	31437929
Animal	Meat	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Fat	Sus scrofa	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Mytilidae	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Coffee	Coffea arabica	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food		Coffea arabica	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Coffee	Coffea canephora	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food		Coffea canephora	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant	Fruit	Tamarindus indica	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant	Fruit	Psidium guajava	FooDB	31437929
Plant	Fruit	Ribes uva-crispa	FooDB	31437929
Plant		Apium graveolens	FooDB	31437929
Plant	Oil	Elaeis	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant		Armoracia rusticana	FooDB	31437929
Plant	Seed	Vigna angularis	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant	Seed	Medicago sativa	FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant		Allium sativum	FooDB	31437929
Plant	Oil	Cocos nucifera	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant	Fruit	Prunus persica	FooDB	31437929
Plant	Seed	Foeniculum vulgare	FooDB	31437929
Plant	Nut	Pinus	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	31437929
Plant	Fruit	Vaccinium vitis-idaea	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Fruit	Sambucus	FooDB	31437929
Plant	Fruit	Cucurbita pepo var. clypeata	FooDB	31437929
Plant		Cantharellus cibarius	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Nut	Corylus	FooDB	31437929
Plant		Scorzonera hispanica	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant	Oil	Helianthus annuus	FooDB	31437929
Plant	Seed	Phaseolus vulgaris	FooDB	31437929
Plant	Seed oil	Vitis	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant	Seed	Glycine max	FooDB	31437929
Plant		Manihot esculenta	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Fruit	Actinidia chinensis	FooDB	31437929
Plant		Musa x paradisiaca	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant	Fruit	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Leaves	Apium graveolens var. secalinum	FooDB	31437929
Plant	Fruit	Passiflora edulis	FooDB	31437929
Plant	Fruit	Citrus x paradisi	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant	Nut	Arachis hypogaea	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant	Seed	Medicago sativa	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant		Abelmoschus esculentus	FooDB	31437929
Plant	Fruit	Prunus persica	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Juice	Citrus limon	FooDB	31437929
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	31437929
Plant	Root	Zingiber officinale	FooDB	31437929
Plant	Fruit	Mangifera indica	FooDB	31437929
Plant		Cynara scolymus	FooDB	31437929
Plant		Carica papaya	FooDB	31437929
Plant	Fruit	Malus	FooDB	31437929
Plant	Fruit	Phoenix dactylifera	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Oil	Juglans	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant		Rorippa nasturtium-aquaticum	FooDB	31437929
Plant		Pastinaca sativa	FooDB	31437929
Plant	Fruit	Vitis	FooDB	31437929
Plant	Seed	Helianthus annuus	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Root	Beta vulgaris var. rubra	FooDB	31437929
Plant		Lepidium sativum	FooDB	31437929
Plant	Sprout	Glycine max	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant	Juice	Prunus	FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929
Plant	Oil	Sesamum orientale	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Fruit	Citrus aurantiifolia	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Flour	Solanum tuberosum	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant	Root	Foeniculum vulgare	FooDB	31437929
Plant		Helianthus tuberosus	FooDB	31437929
Plant	Root	Armoracia rusticana	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant	Peel	Citrus limon	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Oil	Linum usitatissimum	FooDB	31437929
Plant	Powder	Rosa	FooDB	31437929
Plant	Fruit	Solanum melongena	FooDB	31437929
Plant	Fruit	Litchi chinensis	FooDB	31437929
Plant	Fruit	Physalis	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant		Brassica oleracea var. sabauda	FooDB	31437929
Plant	Seed	Coriandrum sativum	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant		Brassica napus	FooDB	31437929
Plant	Oil	Gossypium	FooDB	31437929
Plant	Nut	Pistacia vera	FooDB	31437929
Plant	Fruit	Punica granatum	FooDB	31437929
Plant	Juice	Prunus	FooDB	31437929
Plant	Fruit	Persea americana	FooDB	31437929
Plant	Fruit	Diospyros	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant	Fruit	Prunus domestica	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Oil	Carthamus tinctorius	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant	Fruit	Sechium edule	FooDB	31437929
Plant	Nut	Carya illinoinensis	FooDB	31437929
Plant		Brassica rapa var. rapa	FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant	Fruit	Rubus x loganobaccus	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant	Bean sprout	Vigna radiata	FooDB	31437929
Plant	Leaves	Lactuca sativa	FooDB	31437929
Plant	Shoot	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant		Brassica rapa var. chinensis	FooDB	31437929
Plant	Seed	Linum usitatissimum	FooDB	31437929
Plant	Fruit	Rosa	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant	Seed	Sesamum orientale	FooDB	31437929
Plant	Nut	Bertholletia excelsa	FooDB	31437929
Plant	Juice	Vitis	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant	Leaves	Taraxacum officinale	FooDB	31437929
Plant	Fruit	Citrus limon	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Fruit	Prunus	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant	Oil	Arachis hypogaea	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929
Plant	Oil	Brassica napus var. napus	FooDB	31437929
Plant		Brassica rapa	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Oil	Carthamus tinctorius	FooDB	31437929
Plant	Oil	Cocos nucifera	FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant		Juglans nigra	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Juice	Ribes nigrum	FooDB	31437929
Plant	Seed	Papaver	FooDB	31437929
Plant	Seed	Vigna radiata	FooDB	31437929
Plant	Fruit	Prunus domestica	FooDB	31437929
Plant	Fruit	Prunus persica var. nucipersica	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Flour	Glycine max	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant		Annona cherimola	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant		Phaseolus vulgaris	FooDB	31437929
Plant	Seed	Sesamum orientale	FooDB	31437929
Plant	Juice	Fragaria x ananassa	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant		Capsicum annuum	FooDB	31437929
Plant	Fruit	Citrullus lanatus	FooDB	31437929
Plant	Fruit	Vitis	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Oil	Elaeis	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant	Oil	Brassica napus var. napus	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Shoot	Phyllostachys edulis	FooDB	31437929
Plant	Juice	Sambucus	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Brassica napus var. pabularia	FooDB	31437929
Plant		Eriobotrya japonica	FooDB	31437929
Plant		Allium schoenoprasum	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant	Fruit	Averrhoa carambola	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant	Powder	Allium sativum	FooDB	31437929
Plant	Fruit	Cocos nucifera	FooDB	31437929
Plant	Fruit	Vaccinium	FooDB	31437929
Plant	Bean sprout	Phaseolus vulgaris	FooDB	31437929
Plant	Seed	Cicer arietinum	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Juice	Ribes nigrum	FooDB	31437929
Plant		Rumex acetosa	FooDB	31437929
Plant		Piper nigrum	FooDB	31437929
Plant		Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Oil	Glycine max	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant		Citrus japonica	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Nut	Castanea	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant		Cinnamomum	FooDB	31437929
Plant	Juice	Fragaria x ananassa	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Root	Petroselinum crispum	FooDB	31437929
Plant	Oil	Olea europaea	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Myristica fragrans	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Oil	Cirsium	FooDB	31437929
Plant	Juice	Sambucus	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Tuber	Dioscorea	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Fruit	Vaccinium	FooDB	31437929
Plant	Fruit	Cydonia oblonga	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for vitamin B12 (MMDBc0031755)

MOL for #<Metabolite:0x00007fecf405f4e0>

3D MOL for #<Metabolite:0x00007fecf405f4e0>

3D SDF for #<Metabolite:0x00007fecf405f4e0>

3D-SDF for #<Metabolite:0x00007fecf405f4e0>

PDB for #<Metabolite:0x00007fecf405f4e0>

3D PDB for #<Metabolite:0x00007fecf405f4e0>

SMILES for #<Metabolite:0x00007fecf405f4e0>

INCHI for #<Metabolite:0x00007fecf405f4e0>

Structure for #<Metabolite:0x00007fecf405f4e0>

3D Structure for #<Metabolite:0x00007fecf405f4e0>